tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate

C16H19FN2O3 — CID 175001507

IUPACtert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(C#N)cc1
InChIInChI=1S/C16H19FN2O3/c1-16(2,3)22-15(20)19-10-13(8-17)11-21-14-6-4-12(9-18)5-7-14/h4-8H,10-11H2,1-3H3,(H,19,20)
InChIKeyWPCOHWKGZKQYMP-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 175001507) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID175001507
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Nametert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(C#N)cc1
InChIInChI=1S/C16H19FN2O3/c1-16(2,3)22-15(20)19-10-13(8-17)11-21-14-6-4-12(9-18)5-7-14/h4-8H,10-11H2,1-3H3,(H,19,20)
InChIKeyWPCOHWKGZKQYMP-UHFFFAOYSA-N
XLogP3.32
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
tert-butyl N-[(E)-2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
CID 170106144
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[(E)-3-fluoro-2-[(2-oxoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 175398823
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate (CID 175001507) is tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)COc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is WPCOHWKGZKQYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-16(2,3)22-15(20)19-10-13(8-17)11-21-14-6-4-12(9-18)5-7-14/h4-8H,10-11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 306.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 175001507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).