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

C20H24N2O2 — CID 95403155

IUPAC(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1C[C@@]1(C(=O)O)CCCN(Cc2cccnc2)C1
InChIInChI=1S/C20H24N2O2/c1-16-6-2-3-8-18(16)12-20(19(23)24)9-5-11-22(15-20)14-17-7-4-10-21-13-17/h2-4,6-8,10,13H,5,9,11-12,14-15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyNJNUMFAGKIYKOG-FQEVSTJZSA-N
MW324.42 g/mol
LogP3.30
Rot. Bonds5

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

(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 95403155) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
PubChem CID95403155
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1C[C@@]1(C(=O)O)CCCN(Cc2cccnc2)C1
InChIInChI=1S/C20H24N2O2/c1-16-6-2-3-8-18(16)12-20(19(23)24)9-5-11-22(15-20)14-17-7-4-10-21-13-17/h2-4,6-8,10,13H,5,9,11-12,14-15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyNJNUMFAGKIYKOG-FQEVSTJZSA-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
3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56863920
(3R)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 95545248
(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95502115
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
(3S)-1-benzyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92574804
(3S)-N-methyl-1-(pyridin-3-ylmethyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609626
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
(3R)-N-propan-2-yl-1-(pyridin-3-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579692
(3R)-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 95402837
(3R)-N-propyl-1-(pyridin-3-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92587333
1-benzyl-3-(pyridin-3-ylmethyl)piperidin-3-ol
CID 104735832

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid (CID 95403155) is (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid is Cc1ccccc1C[C@@]1(C(=O)O)CCCN(Cc2cccnc2)C1.
What is the InChIKey of (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is NJNUMFAGKIYKOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16-6-2-3-8-18(16)12-20(19(23)24)9-5-11-22(15-20)14-17-7-4-10-21-13-17/h2-4,6-8,10,13H,5,9,11-12,14-15H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid?
(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-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 (3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95403155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).