3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

C16H20FNO3 — CID 76996643

IUPAC3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)C(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C16H20FNO3/c1-5-16(2,3)18(4)15(21)12-10-11(6-8-13(12)17)7-9-14(19)20/h6-10H,5H2,1-4H3,(H,19,20)
InChIKeyHBPUZLMGTVBCQT-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.18
Rot. Bonds5

About 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76996643) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76996643
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)C(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C16H20FNO3/c1-5-16(2,3)18(4)15(21)12-10-11(6-8-13(12)17)7-9-14(19)20/h6-10H,5H2,1-4H3,(H,19,20)
InChIKeyHBPUZLMGTVBCQT-UHFFFAOYSA-N
XLogP3.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[ethyl(2-hydroxyethyl)carbamoyl]-4-fluorophenyl]prop-2-enoic acid
CID 76907110
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76996643) is 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CCC(C)(C)N(C)C(=O)c1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is HBPUZLMGTVBCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-5-16(2,3)18(4)15(21)12-10-11(6-8-13(12)17)7-9-14(19)20/h6-10H,5H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).