tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate

C17H21FN2O4 — CID 138670768

IUPACtert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CNC2=O
InChIInChI=1S/C17H21FN2O4/c1-17(2,3)24-16(22)20-8-11(7-18)10-23-13-4-5-14-12(6-13)9-19-15(14)21/h4-7H,8-10H2,1-3H3,(H,19,21)(H,20,22)/b11-7+
InChIKeyPGPCJTZHCCRBKS-YRNVUSSQSA-N
MW336.36 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate (PubChem CID 138670768) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
PubChem CID138670768
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CNC2=O
InChIInChI=1S/C17H21FN2O4/c1-17(2,3)24-16(22)20-8-11(7-18)10-23-13-4-5-14-12(6-13)9-19-15(14)21/h4-7H,8-10H2,1-3H3,(H,19,21)(H,20,22)/b11-7+
InChIKeyPGPCJTZHCCRBKS-YRNVUSSQSA-N
XLogP2.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate with MolForge

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Related Compounds

[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamic acid
CID 155141644
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;2-cyclopropyl-6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 159495695
tert-butyl N-[(E)-3-fluoro-2-[[2-(2-methylsulfonylethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 155337221
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-[[2-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 155645218
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 155339193
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[(E)-3-fluoro-2-[(2-oxoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 175398823
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate (CID 138670768) is tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc2c(c1)CNC2=O.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate?
The InChIKey is PGPCJTZHCCRBKS-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-17(2,3)24-16(22)20-8-11(7-18)10-23-13-4-5-14-12(6-13)9-19-15(14)21/h4-7H,8-10H2,1-3H3,(H,19,21)(H,20,22)/b11-7+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate has a molecular weight of 336.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 138670768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).