2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid

C16H20FNO4 — CID 169468012

IUPAC2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-4-5-12-7-6-11(9-13(12)17)10-14(19)20/h4-7,9H,8,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySZAQVYAZTKQZOE-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.99
Rot. Bonds5

About 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid

2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid (PubChem CID 169468012) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
PubChem CID169468012
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-4-5-12-7-6-11(9-13(12)17)10-14(19)20/h4-7,9H,8,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeySZAQVYAZTKQZOE-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
CID 169472126
2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468368
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid (CID 169468012) is 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid is CC(C)(C)OC(=O)NCC=Cc1ccc(CC(=O)O)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
The InChIKey is SZAQVYAZTKQZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-4-5-12-7-6-11(9-13(12)17)10-14(19)20/h4-7,9H,8,10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 169468012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).