3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

C20H24N2O2 — CID 56863920

IUPAC3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1CC1(C(=O)O)CCCN(Cc2ccncc2)C1
InChIInChI=1S/C20H24N2O2/c1-16-5-2-3-6-18(16)13-20(19(23)24)9-4-12-22(15-20)14-17-7-10-21-11-8-17/h2-3,5-8,10-11H,4,9,12-15H2,1H3,(H,23,24)
InChIKeyVTPMNCVUUILDSX-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.30
Rot. Bonds5

About 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 56863920) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
PubChem CID56863920
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1CC1(C(=O)O)CCCN(Cc2ccncc2)C1
InChIInChI=1S/C20H24N2O2/c1-16-5-2-3-6-18(16)13-20(19(23)24)9-4-12-22(15-20)14-17-7-10-21-11-8-17/h2-3,5-8,10-11H,4,9,12-15H2,1H3,(H,23,24)
InChIKeyVTPMNCVUUILDSX-UHFFFAOYSA-N
XLogP3.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 56862776
(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95403155
(3R)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 95545248
(3R)-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 95402837
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
1-ethyl-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 68587067
N-methyl-1-(pyridin-4-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232646
(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
CID 95549718
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
(3S)-1-benzyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92574804
ethyl (3R)-1-[(1-ethylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42290792

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid (CID 56863920) is 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid is Cc1ccccc1CC1(C(=O)O)CCCN(Cc2ccncc2)C1.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is VTPMNCVUUILDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16-5-2-3-6-18(16)13-20(19(23)24)9-4-12-22(15-20)14-17-7-10-21-11-8-17/h2-3,5-8,10-11H,4,9,12-15H2,1H3,(H,23,24).
What are the key properties of 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56863920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).