benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate

C21H21N3O3 — CID 110678535

IUPACbenzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
SMILESN#Cc1cccc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C21H21N3O3/c22-13-17-8-4-10-19(12-17)23-20(25)18-9-5-11-24(14-18)21(26)27-15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,14-15H2,(H,23,25)
InChIKeyLGXXHFVBJOFYKU-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.55
Rot. Bonds4

About benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate

benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 110678535) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID110678535
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namebenzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
SMILESN#Cc1cccc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C21H21N3O3/c22-13-17-8-4-10-19(12-17)23-20(25)18-9-5-11-24(14-18)21(26)27-15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,14-15H2,(H,23,25)
InChIKeyLGXXHFVBJOFYKU-UHFFFAOYSA-N
XLogP3.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678534
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
2-[4-[3-[(1-phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
CID 127043478
(3S)-1-(4-chlorobenzoyl)-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 9110672
N-(3-cyanophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51271965
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
1-(4-cyanobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 46657993
2-methylpropyl 3-(phenylcarbamoyl)piperidine-1-carboxylate
CID 68757198
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
(3S)-1-N-phenyl-3-N-phenylmethoxypiperidine-1,3-dicarboxamide
CID 32578740
butyl 3-[(3-acetylphenyl)carbamoyl]piperidine-1-carboxylate
CID 174880459
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate (CID 110678535) is benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate is N#Cc1cccc(NC(=O)C2CCCN(C(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is LGXXHFVBJOFYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-13-17-8-4-10-19(12-17)23-20(25)18-9-5-11-24(14-18)21(26)27-15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,14-15H2,(H,23,25).
What are the key properties of benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 110678535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).