tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate

C13H15ClN2O2 — CID 11242589

IUPACtert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)
InChIKeyYFWXHIMUNFLFBX-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate

tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate (PubChem CID 11242589) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
PubChem CID11242589
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Nametert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17)
InChIKeyYFWXHIMUNFLFBX-UHFFFAOYSA-N
XLogP3.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
CID 162021419
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 46848459
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(R)-(4-chlorophenyl)-(5-methoxyfuran-2-yl)methyl]carbamate
CID 11404979
2-chloro-N-[(R)-(4-chlorophenyl)-cyanomethyl]benzamide
CID 685432
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate (CID 11242589) is tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate is CC(C)(C)OC(=O)NC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate?
The InChIKey is YFWXHIMUNFLFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate?
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate has a molecular weight of 266.73 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate is sourced from PubChem (CID 11242589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).