(4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate

C21H22ClNO3 — CID 4788644

IUPAC(4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCc2ccc(Cl)cc2)(c2ccccc2)CC1
InChIInChI=1S/C21H22ClNO3/c1-16(24)23-13-11-21(12-14-23,18-5-3-2-4-6-18)20(25)26-15-17-7-9-19(22)10-8-17/h2-10H,11-15H2,1H3
InChIKeyXHMKVTUUQXKHQF-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.96
Rot. Bonds4

About (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate

(4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 4788644) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID4788644
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCc2ccc(Cl)cc2)(c2ccccc2)CC1
InChIInChI=1S/C21H22ClNO3/c1-16(24)23-13-11-21(12-14-23,18-5-3-2-4-6-18)20(25)26-15-17-7-9-19(22)10-8-17/h2-10H,11-15H2,1H3
InChIKeyXHMKVTUUQXKHQF-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzethidine
CID 62516
4-[4-(Benzyloxy)piperidino]butyl-4-chlorobenzoate
CID 10135721
4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-butyric acid methyl ester
CID 44395306
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 44420942
4-(4-Chloro-phenyl)-1-methyl-piperidine-4-carboxylic acid ethyl ester
CID 11267111
(2-Fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 4963714
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid 3-phenyl-propyl ester
CID 10340085
Benzoic acid (3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-ylmethyl ester
CID 11186983
Ethyl 4-(4-chlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 11267110
(4-Phenylphenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 52941528
(4-Iodophenyl)methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 52941693
Benzyl 4-(3,4-dichlorophenyl)piperidine-4-carboxylate;hydrochloride
CID 52945169

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 4788644) is (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCc2ccc(Cl)cc2)(c2ccccc2)CC1.
What is the InChIKey of (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is XHMKVTUUQXKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-16(24)23-13-11-21(12-14-23,18-5-3-2-4-6-18)20(25)26-15-17-7-9-19(22)10-8-17/h2-10H,11-15H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
(4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 4788644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).