tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate

C14H18N2O2 — CID 11459253

IUPACtert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC#N)c1ccccc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeySRJNUIQSUXHIRY-GFCCVEGCSA-N
MW246.31 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate (PubChem CID 11459253) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
PubChem CID11459253
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC#N)c1ccccc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeySRJNUIQSUXHIRY-GFCCVEGCSA-N
XLogP3.17
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate (CID 11459253) is tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CC#N)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate?
The InChIKey is SRJNUIQSUXHIRY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate is sourced from PubChem (CID 11459253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).