benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate

C17H23N3O2 — CID 112545113

IUPACbenzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
SMILESCCC1CC(NC(=O)OCc2ccccc2)CN(CC#N)C1
InChIInChI=1S/C17H23N3O2/c1-2-14-10-16(12-20(11-14)9-8-18)19-17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16H,2,9-13H2,1H3,(H,19,21)
InChIKeyMLYMQQOWERPTFP-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.54
Rot. Bonds5

About benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate

benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate (PubChem CID 112545113) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
PubChem CID112545113
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namebenzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
SMILESCCC1CC(NC(=O)OCc2ccccc2)CN(CC#N)C1
InChIInChI=1S/C17H23N3O2/c1-2-14-10-16(12-20(11-14)9-8-18)19-17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16H,2,9-13H2,1H3,(H,19,21)
InChIKeyMLYMQQOWERPTFP-UHFFFAOYSA-N
XLogP2.54
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.54
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

methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
CID 112545120
benzyl N-[1-(cyclopropylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545085
benzyl N-[5-ethyl-1-(2-methylpropyl)piperidin-3-yl]carbamate
CID 112544957
benzyl N-[1-(cyclobutylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545097
benzyl N-(5-ethyl-1-propanoylpiperidin-3-yl)carbamate
CID 112545027
benzyl N-[1-(cyclopropylmethyl)-5-methylpiperidin-3-yl]carbamate
CID 112545084
benzyl N-(5-butyl-1-carbamoylpiperidin-3-yl)carbamate
CID 112545003
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544170
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544166
ethyl 2-[1-methyl-5-(phenylmethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544906

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate (CID 112545113) is benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate is CCC1CC(NC(=O)OCc2ccccc2)CN(CC#N)C1.
What is the InChIKey of benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate?
The InChIKey is MLYMQQOWERPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-14-10-16(12-20(11-14)9-8-18)19-17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16H,2,9-13H2,1H3,(H,19,21).
What are the key properties of benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate?
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate is sourced from PubChem (CID 112545113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).