(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid

C12H13ClN2O3 — CID 97169127

IUPAC(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1cccnc1Cl
InChIInChI=1S/C12H13ClN2O3/c13-10-8(4-3-6-14-10)11(16)15-7-2-1-5-9(15)12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)/t9-/m0/s1
InChIKeyBJFHTXSWLHGAFW-VIFPVBQESA-N
MW268.70 g/mol
LogP1.81
Rot. Bonds2

About (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid (PubChem CID 97169127) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
PubChem CID97169127
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1cccnc1Cl
InChIInChI=1S/C12H13ClN2O3/c13-10-8(4-3-6-14-10)11(16)15-7-2-1-5-9(15)12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)/t9-/m0/s1
InChIKeyBJFHTXSWLHGAFW-VIFPVBQESA-N
XLogP1.81
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 ≤ 51.81
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-chloropyridine-3-carbonyl)piperidine-2-carboxamide
CID 60715718
1-(2-chloropyridine-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 61052177
3-(2-chloropyridine-3-carbonyl)-1,3-thiazinane-4-carboxylic acid
CID 21255193
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
(2R)-1-(quinoxaline-5-carbonyl)piperidine-2-carboxylic acid
CID 104614152
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
(2R)-1-(2-chlorofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 106683530
1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62339102
1-(3-chloropyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 66462594
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
CID 78958423
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid (CID 97169127) is (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1cccnc1Cl.
What is the InChIKey of (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is BJFHTXSWLHGAFW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-10-8(4-3-6-14-10)11(16)15-7-2-1-5-9(15)12(17)18/h3-4,6,9H,1-2,5,7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 97169127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).