tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate

C17H23FN2O2 — CID 154715084

IUPACtert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H23FN2O2/c1-11(2)8-15(20-16(21)22-17(3,4)5)12-6-7-13(10-19)14(18)9-12/h6-7,9,11,15H,8H2,1-5H3,(H,20,21)
InChIKeyGMMWKHFKFXZRKS-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate

tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate (PubChem CID 154715084) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate
PubChem CID154715084
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Nametert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H23FN2O2/c1-11(2)8-15(20-16(21)22-17(3,4)5)12-6-7-13(10-19)14(18)9-12/h6-7,9,11,15H,8H2,1-5H3,(H,20,21)
InChIKeyGMMWKHFKFXZRKS-UHFFFAOYSA-N
XLogP4.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Boc-aminomethyl-benzonitrile
CID 10799583
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
tert-butyl N-[cyano(4-fluorophenyl)methyl]carbamate
CID 11230439
tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
CID 11459253
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
tert-butyl N-(2-amino-2-phenylethyl)carbamate
CID 2771847
tert-butyl N-(2-amino-2-(2-fluorophenyl)ethyl)carbamate
CID 16244616
tert-butyl N-[2-amino-2-(4-fluorophenyl)ethyl]carbamate
CID 16244626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate (CID 154715084) is tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)c1ccc(C#N)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate?
The InChIKey is GMMWKHFKFXZRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-11(2)8-15(20-16(21)22-17(3,4)5)12-6-7-13(10-19)14(18)9-12/h6-7,9,11,15H,8H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate?
tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate has a molecular weight of 306.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-3-fluorophenyl)-3-methylbutyl]carbamate is sourced from PubChem (CID 154715084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).