1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid

C16H21NO3 — CID 63123254

IUPAC1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-11-8-12(2)10-13(9-11)14(18)17-6-4-16(3,5-7-17)15(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyOBDKBMAIYFCGGS-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds2

About 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid

1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123254) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63123254
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
SMILESCc1cc(C)cc(C(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-11-8-12(2)10-13(9-11)14(18)17-6-4-16(3,5-7-17)15(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyOBDKBMAIYFCGGS-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid (CID 63123254) is 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid is Cc1cc(C)cc(C(=O)N2CCC(C)(C(=O)O)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is OBDKBMAIYFCGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-12(2)10-13(9-11)14(18)17-6-4-16(3,5-7-17)15(19)20/h8-10H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid?
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).