2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid

C14H16FNO4 — CID 66815516

IUPAC2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-3-9(2)20-14(19)12(13(17)18)8-16-11-6-4-10(15)5-7-11/h4-9,16H,3H2,1-2H3,(H,17,18)
InChIKeyVMYIMJDMCUAHSQ-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.55
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid (PubChem CID 66815516) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
PubChem CID66815516
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO4/c1-3-9(2)20-14(19)12(13(17)18)8-16-11-6-4-10(15)5-7-11/h4-9,16H,3H2,1-2H3,(H,17,18)
InChIKeyVMYIMJDMCUAHSQ-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butan-2-yloxycarbonyl-3-(4-fluoro-3-nitroanilino)prop-2-enoic acid
CID 69210901
2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
CID 68931598
2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid
CID 173430603
3-[2-(acetyloxymethyl)-4-iodoanilino]-2-butan-2-yloxycarbonylprop-2-enoic acid
CID 68934280
2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
CID 173184949
3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
2-[(4-propoxyanilino)methylidene]propanedioic acid
CID 18784127
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
2-butan-2-yloxy-1-(4-fluorophenyl)ethanone
CID 60902739
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid (CID 66815516) is 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid is CCC(C)OC(=O)C(=CNc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid?
The InChIKey is VMYIMJDMCUAHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-3-9(2)20-14(19)12(13(17)18)8-16-11-6-4-10(15)5-7-11/h4-9,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid is sourced from PubChem (CID 66815516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).