tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate

C21H24FNO3 — CID 160720200

IUPACtert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)26-20(24)23-14-16(13-22)15-25-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13H,14-15H2,1-3H3,(H,23,24)
InChIKeyIBDQFAKNCOVRDO-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate (PubChem CID 160720200) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
PubChem CID160720200
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)26-20(24)23-14-16(13-22)15-25-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13H,14-15H2,1-3H3,(H,23,24)
InChIKeyIBDQFAKNCOVRDO-UHFFFAOYSA-N
XLogP5.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
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
tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 146512462
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512261
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[(E)-2-[[2-(benzenesulfonamido)quinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492899
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate (CID 160720200) is tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate?
The InChIKey is IBDQFAKNCOVRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-21(2,3)26-20(24)23-14-16(13-22)15-25-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13H,14-15H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate has a molecular weight of 357.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 160720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).