4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid

C13H16ClNO2 — CID 18174372

IUPAC4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
SMILESCN1CCC(c2ccc(Cl)cc2)C(C(=O)O)C1
InChIInChI=1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)
InChIKeyVZRKPBMFNYPIGP-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.46
Rot. Bonds2

About 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid

4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid (PubChem CID 18174372) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
PubChem CID18174372
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
SMILESCN1CCC(c2ccc(Cl)cc2)C(C(=O)O)C1
InChIInChI=1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17)
InChIKeyVZRKPBMFNYPIGP-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid (CID 18174372) is 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid is CN1CCC(c2ccc(Cl)cc2)C(C(=O)O)C1.
What is the InChIKey of 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
The InChIKey is VZRKPBMFNYPIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-7-6-11(12(8-15)13(16)17)9-2-4-10(14)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid?
4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 18174372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).