methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate

C21H25NO2 — CID 86614355

IUPACmethyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CCC1c1ccccc1C
InChIInChI=1S/C21H25NO2/c1-16-8-6-7-11-18(16)19-12-13-22(15-20(19)21(23)24-2)14-17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3
InChIKeyMRCVSWMRLKZEKX-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.77
Rot. Bonds4

About methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate

methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate (PubChem CID 86614355) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate
PubChem CID86614355
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CCC1c1ccccc1C
InChIInChI=1S/C21H25NO2/c1-16-8-6-7-11-18(16)19-12-13-22(15-20(19)21(23)24-2)14-17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3
InChIKeyMRCVSWMRLKZEKX-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
CID 10377864
methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate
CID 10564927
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 10802241
(+/-)-threo-N-(2-Phenylethyl)methylphenidate
CID 52943716
(+/-)-threo-N-(6-Phenylhexyl)methylphenidate
CID 52945263
(+/-)-threo-N-(4-Phenylbutyl)methylphenidate
CID 52946144
(+/-)-threo-N-Allylmethylphenidate
CID 52947332
N-Benzylmethylphenidate
CID 52948224
(+/-)-threo-N-(3-Phenylpropyl)methylphenidate
CID 52948633
Ethyl 1-(4-biphenylylmethyl)-3-piperidinecarboxylate
CID 2838654
(3S,4S)-methyl 4-(4-iodophenyl)-1-methylpiperidine-3-carboxylate
CID 10666153
methyl (3S,4S)-1-methyl-4-(4-phenylphenyl)piperidine-3-carboxylate
CID 10710016

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate (CID 86614355) is methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)CCC1c1ccccc1C.
What is the InChIKey of methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate?
The InChIKey is MRCVSWMRLKZEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16-8-6-7-11-18(16)19-12-13-22(15-20(19)21(23)24-2)14-17-9-4-3-5-10-17/h3-11,19-20H,12-15H2,1-2H3.
What are the key properties of methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate?
methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 86614355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).