methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate

C16H21N3O2 — CID 112543541

IUPACmethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
SMILESCOC(=O)NC1CC(c2ccc(C)cc2)CN(CC#N)C1
InChIInChI=1S/C16H21N3O2/c1-12-3-5-13(6-4-12)14-9-15(18-16(20)21-2)11-19(10-14)8-7-17/h3-6,14-15H,8-11H2,1-2H3,(H,18,20)
InChIKeyDWGMNXWBQVBZGM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.03
Rot. Bonds3

About methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate

methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate (PubChem CID 112543541) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
PubChem CID112543541
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
SMILESCOC(=O)NC1CC(c2ccc(C)cc2)CN(CC#N)C1
InChIInChI=1S/C16H21N3O2/c1-12-3-5-13(6-4-12)14-9-15(18-16(20)21-2)11-19(10-14)8-7-17/h3-6,14-15H,8-11H2,1-2H3,(H,18,20)
InChIKeyDWGMNXWBQVBZGM-UHFFFAOYSA-N
XLogP2.03
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112544182
2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile
CID 83997512
methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
CID 112543520
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529
3-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]propanoic acid
CID 112543531
methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
CID 112545120
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544166
N-[1-methyl-5-(4-methylphenyl)piperidin-3-yl]acetamide
CID 112541665
tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
CID 112544813
methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544170
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate (CID 112543541) is methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate is COC(=O)NC1CC(c2ccc(C)cc2)CN(CC#N)C1.
What is the InChIKey of methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
The InChIKey is DWGMNXWBQVBZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-3-5-13(6-4-12)14-9-15(18-16(20)21-2)11-19(10-14)8-7-17/h3-6,14-15H,8-11H2,1-2H3,(H,18,20).
What are the key properties of methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 112543541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).