(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid

C16H20FNO3 — CID 104829771

IUPAC(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
SMILESCC(NC(=O)c1cc(/C=C/C(=O)O)ccc1F)C(C)(C)C
InChIInChI=1S/C16H20FNO3/c1-10(16(2,3)4)18-15(21)12-9-11(5-7-13(12)17)6-8-14(19)20/h5-10H,1-4H3,(H,18,21)(H,19,20)/b8-6+
InChIKeySLFFVVHATPQUNY-SOFGYWHQSA-N
MW293.34 g/mol
LogP3.09
Rot. Bonds4

About (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid

(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 104829771) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
PubChem CID104829771
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
SMILESCC(NC(=O)c1cc(/C=C/C(=O)O)ccc1F)C(C)(C)C
InChIInChI=1S/C16H20FNO3/c1-10(16(2,3)4)18-15(21)12-9-11(5-7-13(12)17)6-8-14(19)20/h5-10H,1-4H3,(H,18,21)(H,19,20)/b8-6+
InChIKeySLFFVVHATPQUNY-SOFGYWHQSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 76907046
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76996643
3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906310
3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76934580
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide
CID 103659243
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid (CID 104829771) is (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid is CC(NC(=O)c1cc(/C=C/C(=O)O)ccc1F)C(C)(C)C.
What is the InChIKey of (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is SLFFVVHATPQUNY-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-10(16(2,3)4)18-15(21)12-9-11(5-7-13(12)17)6-8-14(19)20/h5-10H,1-4H3,(H,18,21)(H,19,20)/b8-6+.
What are the key properties of (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104829771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).