tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate

C14H16FN3O3 — CID 168521828

IUPACtert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)CC#N)ccc1F
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)21-13(20)18-11-8-9(4-5-10(11)15)17-12(19)6-7-16/h4-5,8H,6H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKZCZHZOPIYLHBQ-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate (PubChem CID 168521828) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
PubChem CID168521828
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nametert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)CC#N)ccc1F
InChIInChI=1S/C14H16FN3O3/c1-14(2,3)21-13(20)18-11-8-9(4-5-10(11)15)17-12(19)6-7-16/h4-5,8H,6H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyKZCZHZOPIYLHBQ-UHFFFAOYSA-N
XLogP3.02
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[5-[[2-(3-acetylphenoxy)acetyl]amino]-2-fluorophenyl]carbamate
CID 55968285
tert-butyl N-[2-fluoro-5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]phenyl]carbamate
CID 55968162
tert-butyl N-[2-fluoro-5-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamate
CID 78885273
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
CID 78865639
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate (CID 168521828) is tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)CC#N)ccc1F.
What is the InChIKey of tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate?
The InChIKey is KZCZHZOPIYLHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-14(2,3)21-13(20)18-11-8-9(4-5-10(11)15)17-12(19)6-7-16/h4-5,8H,6H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate has a molecular weight of 293.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 168521828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).