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

C16H22N2O3 — CID 107071273

IUPAC3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)N2CCCC(C)C2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)10-17-16(21)18-9-3-4-12(2)14(18)15(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyCERARVFHBAPPDB-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.39
Rot. Bonds3

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

3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 107071273) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID107071273
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)N2CCCC(C)C2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)10-17-16(21)18-9-3-4-12(2)14(18)15(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyCERARVFHBAPPDB-UHFFFAOYSA-N
XLogP2.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(R)-2-(3-Benzyl-3-methyl-ureido)-3-phenyl-propionic acid methyl ester
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(R)-2-[(2-Ethyl-piperidine-1-carbonyl)-amino]-3-phenyl-propionic acid methyl ester
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid (CID 107071273) is 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid is Cc1ccc(CNC(=O)N2CCCC(C)C2C(=O)O)cc1.
What is the InChIKey of 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is CERARVFHBAPPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)10-17-16(21)18-9-3-4-12(2)14(18)15(19)20/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid?
3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107071273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).