(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C17H22N2O4 — CID 72910311

IUPAC(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCC3)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-9(2)12-7-19(8-13(12)17(22)23)16(21)11-6-10-4-3-5-14(10)18-15(11)20/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,18,20)(H,22,23)/t12-,13+/m0/s1
InChIKeyQMZZBBKUQJWCGA-QWHCGFSZSA-N
MW318.37 g/mol
LogP1.29
Rot. Bonds3

About (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72910311) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72910311
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCC3)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-9(2)12-7-19(8-13(12)17(22)23)16(21)11-6-10-4-3-5-14(10)18-15(11)20/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,18,20)(H,22,23)/t12-,13+/m0/s1
InChIKeyQMZZBBKUQJWCGA-QWHCGFSZSA-N
XLogP1.29
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120953298
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 120657667
6-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122113487
(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125011136
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119412958
3-[3-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71936111
3-[(3S,4R)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 163312594
3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 72912934
3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71894379
3-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 171386801
3-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 125022013
3-[3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 110104163

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72910311) is (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCC3)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QMZZBBKUQJWCGA-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-9(2)12-7-19(8-13(12)17(22)23)16(21)11-6-10-4-3-5-14(10)18-15(11)20/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,18,20)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72910311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).