2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate

C14H15FN2O3 — CID 134439150

IUPAC2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(F)c(C(=O)CC#N)c1
InChIInChI=1S/C14H15FN2O3/c1-9(2)8-20-14(19)17-10-3-4-12(15)11(7-10)13(18)5-6-16/h3-4,7,9H,5,8H2,1-2H3,(H,17,19)
InChIKeyPIFZGSJCFDAUGE-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.13
Rot. Bonds5

About 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate

2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate (PubChem CID 134439150) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
PubChem CID134439150
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(F)c(C(=O)CC#N)c1
InChIInChI=1S/C14H15FN2O3/c1-9(2)8-20-14(19)17-10-3-4-12(15)11(7-10)13(18)5-6-16/h3-4,7,9H,5,8H2,1-2H3,(H,17,19)
InChIKeyPIFZGSJCFDAUGE-UHFFFAOYSA-N
XLogP3.13
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[4-(2-cyanoacetyl)-3-methylphenyl]carbamate
CID 134439148
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
3-(2-methylpropoxycarbonylamino)propyl N-(3,4-difluorophenyl)carbamate
CID 69129681
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
2-methylpropyl N-(4-chloro-3-hydroxyphenyl)carbamate
CID 64786534
2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
2-methylpropyl N-[4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]phenyl]carbamate
CID 86638601
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
2-methylpropyl N-(4-amino-2-cyanophenyl)carbamate
CID 43551360

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate (CID 134439150) is 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate is CC(C)COC(=O)Nc1ccc(F)c(C(=O)CC#N)c1.
What is the InChIKey of 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate?
The InChIKey is PIFZGSJCFDAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-9(2)8-20-14(19)17-10-3-4-12(15)11(7-10)13(18)5-6-16/h3-4,7,9H,5,8H2,1-2H3,(H,17,19).
What are the key properties of 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate?
2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate has a molecular weight of 278.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 134439150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).