5-endo-BCN-pentanoic acid

CAT: 0127-OR1031586Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

2364591-80-8

Purity

98%

Smiles

O=C(O)CCCCNC(OCC1C2CCC#CCCC12)=O

Chemical Information

5-endo-BCN-pentanoic acid

CAS Number	2364591-80-8
PubChem CID	146026250
IUPAC Name	5-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)pentanoic acid
Molecular Formula	C16H23NO4
Molecular Weight	293.36
XLogP	2.5
Topological Polar Surface Area	75.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	21
Formal Charge	0
Complexity	430

SMILES

C1CC2C(C2COC(=O)NCCCCC(=O)O)CCC#C1

InChI

InChI=1S/C16H23NO4/c18-15(19)9-5-6-10-17-16(20)21-11-14-12-7-3-1-2-4-8-13(12)14/h12-14H,3-11H2,(H,17,20)(H,18,19)

InChIKey

SHBBGNJSLQPJLH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2364591-80-8

CID: 146026250

Formula: C16H23NO4

MW: 293.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	293.36
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	293.16270821
Monoisotopic Mass	293.16270821
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes