benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate

C21H21N3O3 — CID 110678534

IUPACbenzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
SMILESN#Cc1ccccc1NC(=O)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21N3O3/c22-13-17-9-4-5-11-19(17)23-20(25)18-10-6-12-24(14-18)21(26)27-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12,14-15H2,(H,23,25)
InChIKeyGQAVRNLEKIGRPO-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.55
Rot. Bonds4

About benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate

benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 110678534) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID110678534
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namebenzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
SMILESN#Cc1ccccc1NC(=O)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21N3O3/c22-13-17-9-4-5-11-19(17)23-20(25)18-10-6-12-24(14-18)21(26)27-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12,14-15H2,(H,23,25)
InChIKeyGQAVRNLEKIGRPO-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-[(3-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678535
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3R)-3-[(2-amino-3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
CID 67778403
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
CID 91596290
(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
CID 9087992
benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate (CID 110678534) is benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate is N#Cc1ccccc1NC(=O)C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is GQAVRNLEKIGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-13-17-9-4-5-11-19(17)23-20(25)18-10-6-12-24(14-18)21(26)27-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12,14-15H2,(H,23,25).
What are the key properties of benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate?
benzyl 3-[(2-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-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 110678534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).