(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

C12H13ClN2O3 — CID 114036548

IUPAC(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)O)cc(Cl)n1
InChIInChI=1S/C12H13ClN2O3/c1-7-5-8(6-10(13)14-7)11(16)15-4-2-3-9(15)12(17)18/h5-6,9H,2-4H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyNLXJKXKJKVTCGZ-VIFPVBQESA-N
MW268.70 g/mol
LogP1.73
Rot. Bonds2

About (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 114036548) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID114036548
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)O)cc(Cl)n1
InChIInChI=1S/C12H13ClN2O3/c1-7-5-8(6-10(13)14-7)11(16)15-4-2-3-9(15)12(17)18/h5-6,9H,2-4H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyNLXJKXKJKVTCGZ-VIFPVBQESA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 113378308
1-(2,6-dichloropyridine-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 61053437
1-(2,6-dichloropyridine-4-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60717068
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195179
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2-chloro-6-methyl-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 113378343
(2,6-dichloro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955470
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
CID 82833307
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 114036548) is (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)cc(Cl)n1.
What is the InChIKey of (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NLXJKXKJKVTCGZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7-5-8(6-10(13)14-7)11(16)15-4-2-3-9(15)12(17)18/h5-6,9H,2-4H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-6-methylpyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114036548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).