1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid

C13H17ClN2O2 — CID 113431096

IUPAC1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1ccncc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-13(12(17)18)5-2-3-7-16(13)9-10-4-6-15-8-11(10)14/h4,6,8H,2-3,5,7,9H2,1H3,(H,17,18)
InChIKeyDBUTVXOSHULKPM-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.56
Rot. Bonds3

About 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid

1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 113431096) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID113431096
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1ccncc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-13(12(17)18)5-2-3-7-16(13)9-10-4-6-15-8-11(10)14/h4,6,8H,2-3,5,7,9H2,1H3,(H,17,18)
InChIKeyDBUTVXOSHULKPM-UHFFFAOYSA-N
XLogP2.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 136555618
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 115960548
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 66412215
1-[(3-bromofuran-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 106889590
1-benzyl-2-methylpiperidine-2-carboxylate
CID 71434868
2-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 113431135
2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
2-methyl-1-(1,3-thiazol-4-ylmethyl)piperidine-2-carboxylic acid
CID 104598838

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid (CID 113431096) is 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1Cc1ccncc1Cl.
What is the InChIKey of 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is DBUTVXOSHULKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(12(17)18)5-2-3-7-16(13)9-10-4-6-15-8-11(10)14/h4,6,8H,2-3,5,7,9H2,1H3,(H,17,18).
What are the key properties of 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid?
1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 113431096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).