methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate

C21H24ClNO2 — CID 11810454

IUPACmethyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H24ClNO2/c1-25-20(24)21(14-17-8-10-19(22)11-9-17)12-5-13-23(16-21)15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyNRRIATDZKJSCGX-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.34
Rot. Bonds5

About methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate

methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 11810454) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
PubChem CID11810454
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Namemethyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H24ClNO2/c1-25-20(24)21(14-17-8-10-19(22)11-9-17)12-5-13-23(16-21)15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyNRRIATDZKJSCGX-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
(+/-)-threo-N-(3-Chlorobenzyl)methylphenidate
CID 52943751
(+/-)-threo-N-Benzyl-3''-chloromethylphenidate
CID 52945094
(+/-)-threo-N-(2-Chlorobenzyl)methylphenidate
CID 52945289
(+/-)-threo-N-(4-Chlorobenzyl)methylphenidate
CID 52949753
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 44420942
Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10015831
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
CID 10333222
8-[4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinylcarbonyloxy]octyl 4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinecarboxylate
CID 10651481
3-[4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinylcarbonyloxy]propyl 4-(4-chlorophenyl)-1-methyl-(3R,4S)-hexahydro-3-pyridinecarboxylate
CID 10816419
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 12972672

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate (CID 11810454) is methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate is COC(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is NRRIATDZKJSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-25-20(24)21(14-17-8-10-19(22)11-9-17)12-5-13-23(16-21)15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate?
methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 357.88 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 11810454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).