benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate

C21H25NO2 — CID 101478635

IUPACbenzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1ccc(CC2CCCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-17-10-12-18(13-11-17)15-20-9-5-6-14-22(20)21(23)24-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3
InChIKeyMEPFCTXRKSWYLO-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.73
Rot. Bonds4

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

benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 101478635) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
PubChem CID101478635
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namebenzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1ccc(CC2CCCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-17-10-12-18(13-11-17)15-20-9-5-6-14-22(20)21(23)24-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3
InChIKeyMEPFCTXRKSWYLO-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
methyl 2-benzylazepane-1-carboxylate
CID 102314657
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate (CID 101478635) is benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate is Cc1ccc(CC2CCCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is MEPFCTXRKSWYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-17-10-12-18(13-11-17)15-20-9-5-6-14-22(20)21(23)24-16-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3.
What are the key properties of benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate?
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 101478635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).