(3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid

C20H22N2O2 — CID 166253500

IUPAC(3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc3c(n2)CCC3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O2/c23-20(24)18-13-22(12-17(18)14-5-2-1-3-6-14)11-16-10-9-15-7-4-8-19(15)21-16/h1-3,5-6,9-10,17-18H,4,7-8,11-13H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyAQMBEPSFMPZASZ-ZWKOTPCHSA-N
MW322.41 g/mol
LogP2.87
Rot. Bonds4

About (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 166253500) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID166253500
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc3c(n2)CCC3)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O2/c23-20(24)18-13-22(12-17(18)14-5-2-1-3-6-14)11-16-10-9-15-7-4-8-19(15)21-16/h1-3,5-6,9-10,17-18H,4,7-8,11-13H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyAQMBEPSFMPZASZ-ZWKOTPCHSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166253499
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70745277
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 166253500) is (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc3c(n2)CCC3)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is AQMBEPSFMPZASZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(24)18-13-22(12-17(18)14-5-2-1-3-6-14)11-16-10-9-15-7-4-8-19(15)21-16/h1-3,5-6,9-10,17-18H,4,7-8,11-13H2,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166253500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).