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S 32212 hydrochloride

CAT: 0127-BUP20661-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20661-01Size:1 mg
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CAS Number
1801151-08-5
Synonyms
S32212 hydrochloride
Purity
=95%
Smiles
O=C1[C@@H](CCN1CC2=CC=C(C)C=C2)N3C[C@@H](F)[C@@H](CC3)C4=CC=C(O)C=C4

Chemical Information

(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CAS Number1801151-08-5
PubChem CID91820646
IUPAC Name(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
Molecular FormulaC23H27FN2O2
Molecular Weight382.5
XLogP3.8
Topological Polar Surface Area43.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity529
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2=O)N3CC[C@H]([C@@H](C3)F)C4=CC=C(C=C4)O
InChI
InChI=1S/C23H27FN2O2/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)28)25-12-10-20(21(24)15-25)18-6-8-19(27)9-7-18/h2-9,20-22,27H,10-15H2,1H3/t20-,21+,22+/m0/s1
InChIKey
UNVYDSCXINFREZ-BHDDXSALSA-N
Chemical Structure
2D Structure
2D structure of (3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CAS: 1801151-08-5
CID: 91820646
Formula: C23H27FN2O2
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass382.20565627
Monoisotopic Mass382.20565627
Topological Polar Surface Area43.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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