(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C19H19ClN2O4 — CID 120953492

IUPAC(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19ClN2O4/c1-12-8-22(11-15(12)19(25)26)18(24)14-6-7-17(23)21(10-14)9-13-4-2-3-5-16(13)20/h2-7,10,12,15H,8-9,11H2,1H3,(H,25,26)/t12-,15-/m1/s1
InChIKeyYZHSSGVEZAAGGY-IUODEOHRSA-N
MW374.82 g/mol
LogP2.34
Rot. Bonds4

About (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953492) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953492
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19ClN2O4/c1-12-8-22(11-15(12)19(25)26)18(24)14-6-7-17(23)21(10-14)9-13-4-2-3-5-16(13)20/h2-7,10,12,15H,8-9,11H2,1H3,(H,25,26)/t12-,15-/m1/s1
InChIKeyYZHSSGVEZAAGGY-IUODEOHRSA-N
XLogP2.34
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528245
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98536830
N-benzyl-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]piperidine-4-carboxamide
CID 24550444
5-[2-(aminomethyl)piperidine-1-carbonyl]-1-[(2-chlorophenyl)methyl]pyridin-2-one
CID 119469651
N'-benzoyl-1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbohydrazide
CID 24546266
1-[(2-chlorophenyl)methyl]-N-methyl-6-oxo-N-phenylpyridine-3-carboxamide
CID 24559383
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
1-[(2-chlorophenyl)methyl]-5-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyridin-2-one
CID 112803701
1-[(2-chlorophenyl)methyl]-N-[2-[cyclopropyl(methyl)amino]ethyl]-6-oxopyridine-3-carboxamide
CID 167967928
1-[(2-chlorophenyl)methyl]-N-methyl-N-(1-methylcyclobutyl)-6-oxopyridine-3-carboxamide
CID 166315489
3-[[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-cyclopropylamino]-2-methylpropanoic acid
CID 120535358
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953492) is (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YZHSSGVEZAAGGY-IUODEOHRSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-12-8-22(11-15(12)19(25)26)18(24)14-6-7-17(23)21(10-14)9-13-4-2-3-5-16(13)20/h2-7,10,12,15H,8-9,11H2,1H3,(H,25,26)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 374.82 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).