1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid

C16H23NO2 — CID 114426307

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
SMILESCc1cc(C)cc(CN2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-11-4-5-17(15(9-11)16(18)19)10-14-7-12(2)6-13(3)8-14/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyURILTUBKEDXQLA-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.99
Rot. Bonds3

About 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid

1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426307) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114426307
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
SMILESCc1cc(C)cc(CN2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-11-4-5-17(15(9-11)16(18)19)10-14-7-12(2)6-13(3)8-14/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyURILTUBKEDXQLA-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid
CID 114426275
4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
CID 114426332
1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 86735354
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 114426836
1-[(3-carbamoylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426422
1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426481
1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036514
1-[(2,5-dichlorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426468
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
4-methyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-2-carboxylic acid
CID 114426519
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114431017
4-methyl-1-propylpiperidine-2-carboxylic acid
CID 114426252

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid (CID 114426307) is 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid is Cc1cc(C)cc(CN2CCC(C)CC2C(=O)O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is URILTUBKEDXQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-4-5-17(15(9-11)16(18)19)10-14-7-12(2)6-13(3)8-14/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid?
1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).