Gabapentin related compound D

CAT: 0926-FG23635-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-FG23635-01Size:2 mg

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CAS Number

1076198-17-8

Synonyms

[1- (3-Oxo-2-aza-spiro[4,5]dec-2-ylmethyl) cyclohexyl]acetic acid;1-[ (3-oxo-2-azaspiro[4.5]dec-2-yl) methyl]cyclohexaneacetic acid

MDL Number

MFCD19705130

Smiles

C1CCC2 (CC1) CC (=O) N (C2) CC3 (CCCCC3) CC (=O) O

Molecular Formula

C18H29NO3

Molecular Weight

307.43 g/mol

Controlled

Chemical Information

(1-(3-Oxo-2-aza-spiro(4.5)dec-2-ylmethyl)-cyclohexyl)-acetic acid

CAS Number	1076198-17-8
PubChem CID	29980616
IUPAC Name	2-[1-[(3-oxo-2-azaspiro[4.5]decan-2-yl)methyl]cyclohexyl]acetic acid
Molecular Formula	C18H29NO3
Molecular Weight	307.4
XLogP	3.4
Topological Polar Surface Area	57.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	434

SMILES

C1CCC2(CC1)CC(=O)N(C2)CC3(CCCCC3)CC(=O)O

InChI

InChI=1S/C18H29NO3/c20-15-11-17(7-3-1-4-8-17)13-19(15)14-18(12-16(21)22)9-5-2-6-10-18/h1-14H2,(H,21,22)

InChIKey

WJUZRUVUDOFJAK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1076198-17-8

CID: 29980616

Formula: C18H29NO3

MW: 307.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	307.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	307.21474379
Monoisotopic Mass	307.21474379
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	434
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FG23633-01	Gabapentin related compound A
FG23636	Gabapentin related compound E
FFA79327-01	Orlistat Related Compound D
FA63614-01	Amoxicillin related compound D
NEA50255-01	Ketorolac Related Compound D
FC63701	Cefprozil related compound D
FQA20472	Ranolazine Related Compound D
LJC46440-01	Metoprolol Related Compound D
ZDA61464-01	Ondansetron Related Compound D
NXB26472-01	Citalopram Related Compound D

Catalog	Name
278296-01	Gabapentin Related Compound A
012708	Gabapentin Related Compound E
012705	Gabapentin Related Compound B
TRC-G117285-0.5MG	Gabapentin Related Compound D
278295-01	Gabapentin related bis-nitrile
CS-EG-03533	Tramadol Related Compound A
T0702-01	Gabapentin