tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate

C14H18N2O2 — CID 131850271

IUPACtert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-10-12-6-4-11(5-7-12)8-9-15/h4-7H,8,10H2,1-3H3,(H,16,17)
InChIKeyPFULYSZQVYZMTE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds3

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

tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate (PubChem CID 131850271) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
PubChem CID131850271
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-10-12-6-4-11(5-7-12)8-9-15/h4-7H,8,10H2,1-3H3,(H,16,17)
InChIKeyPFULYSZQVYZMTE-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
CID 10850230
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate (CID 131850271) is tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CC#N)cc1.
What is the InChIKey of tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate?
The InChIKey is PFULYSZQVYZMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-10-12-6-4-11(5-7-12)8-9-15/h4-7H,8,10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 131850271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).