benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate

C17H16N2O2 — CID 14060562

IUPACbenzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate
SMILESN#C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O2/c18-12-16(11-14-7-3-1-4-8-14)19-17(20)21-13-15-9-5-2-6-10-15/h1-10,16H,11,13H2,(H,19,20)/t16-/m0/s1
InChIKeyOYNUPIUEKUPWOE-INIZCTEOSA-N
MW280.33 g/mol
LogP3.05
Rot. Bonds5

About benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate

benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate (PubChem CID 14060562) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate
PubChem CID14060562
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namebenzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate
SMILESN#C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O2/c18-12-16(11-14-7-3-1-4-8-14)19-17(20)21-13-15-9-5-2-6-10-15/h1-10,16H,11,13H2,(H,19,20)/t16-/m0/s1
InChIKeyOYNUPIUEKUPWOE-INIZCTEOSA-N
XLogP3.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate (CID 14060562) is benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate is N#C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate?
The InChIKey is OYNUPIUEKUPWOE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-12-16(11-14-7-3-1-4-8-14)19-17(20)21-13-15-9-5-2-6-10-15/h1-10,16H,11,13H2,(H,19,20)/t16-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate has a molecular weight of 280.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-cyano-2-phenylethyl]carbamate is sourced from PubChem (CID 14060562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).