3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid

C15H18FNO4 — CID 79379527

IUPAC3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC(C)(C)O)C(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-15(2,21)9-17(3)14(20)11-5-4-10(12(16)8-11)6-7-13(18)19/h4-8,21H,9H2,1-3H3,(H,18,19)
InChIKeyGQOGIMLHPUTSHU-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid

3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 79379527) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID79379527
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC(C)(C)O)C(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO4/c1-15(2,21)9-17(3)14(20)11-5-4-10(12(16)8-11)6-7-13(18)19/h4-8,21H,9H2,1-3H3,(H,18,19)
InChIKeyGQOGIMLHPUTSHU-UHFFFAOYSA-N
XLogP1.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]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

(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
4-amino-3,5-difluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385577
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953
(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 113227314
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylquinoline-6-carboxamide
CID 111663099
3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid (CID 79379527) is 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid is CN(CC(C)(C)O)C(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is GQOGIMLHPUTSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2,21)9-17(3)14(20)11-5-4-10(12(16)8-11)6-7-13(18)19/h4-8,21H,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79379527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).