methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate

C17H21N3O4 — CID 112545120

IUPACmethyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NC(=O)OCc2ccccc2)CN(CC#N)C1
InChIInChI=1S/C17H21N3O4/c1-23-16(21)14-9-15(11-20(10-14)8-7-18)19-17(22)24-12-13-5-3-2-4-6-13/h2-6,14-15H,8-12H2,1H3,(H,19,22)
InChIKeyYTNBBVYGSFSJPD-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.30
Rot. Bonds5

About methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate

methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate (PubChem CID 112545120) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
PubChem CID112545120
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NC(=O)OCc2ccccc2)CN(CC#N)C1
InChIInChI=1S/C17H21N3O4/c1-23-16(21)14-9-15(11-20(10-14)8-7-18)19-17(22)24-12-13-5-3-2-4-6-13/h2-6,14-15H,8-12H2,1H3,(H,19,22)
InChIKeyYTNBBVYGSFSJPD-UHFFFAOYSA-N
XLogP1.30
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544166
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
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-(cyclopropylmethyl)-5-methylpiperidin-3-yl]carbamate
CID 112545084
benzyl N-(5-ethyl-1-propanoylpiperidin-3-yl)carbamate
CID 112545027
ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112544182
benzyl N-[1-(cyclobutylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545097
benzyl N-[(3R,5R)-1-tert-butyl-5-phenylpiperidin-3-yl]carbamate
CID 118413200

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate (CID 112545120) is methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate is COC(=O)C1CC(NC(=O)OCc2ccccc2)CN(CC#N)C1.
What is the InChIKey of methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate?
The InChIKey is YTNBBVYGSFSJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-23-16(21)14-9-15(11-20(10-14)8-7-18)19-17(22)24-12-13-5-3-2-4-6-13/h2-6,14-15H,8-12H2,1H3,(H,19,22).
What are the key properties of methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate?
methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate is sourced from PubChem (CID 112545120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).