(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C12H13ClN2O3 — CID 114085428

IUPAC(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-7-5-15(6-9(7)12(17)18)11(16)8-2-3-10(13)14-4-8/h2-4,7,9H,5-6H2,1H3,(H,17,18)/t7-,9-/m1/s1
InChIKeyXQEHRVVHSXMGOR-VXNVDRBHSA-N
MW268.70 g/mol
LogP1.53
Rot. Bonds2

About (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085428) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085428
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-7-5-15(6-9(7)12(17)18)11(16)8-2-3-10(13)14-4-8/h2-4,7,9H,5-6H2,1H3,(H,17,18)/t7-,9-/m1/s1
InChIKeyXQEHRVVHSXMGOR-VXNVDRBHSA-N
XLogP1.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321
(6-chloro-3-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106950
(6-chloro-3-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103532739
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
4-methyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 102921512
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3S,4S)-4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 128984202
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(6-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611722
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114085428) is (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XQEHRVVHSXMGOR-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7-5-15(6-9(7)12(17)18)11(16)8-2-3-10(13)14-4-8/h2-4,7,9H,5-6H2,1H3,(H,17,18)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).