3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid

C14H15FN2O4 — CID 76907046

IUPAC3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O4/c1-8(13(20)16-2)17-14(21)10-7-9(3-5-11(10)15)4-6-12(18)19/h3-8H,1-2H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyXZWAZVBKNNZSKJ-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.79
Rot. Bonds5

About 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid

3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907046) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907046
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)NC(=O)c1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C14H15FN2O4/c1-8(13(20)16-2)17-14(21)10-7-9(3-5-11(10)15)4-6-12(18)19/h3-8H,1-2H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyXZWAZVBKNNZSKJ-UHFFFAOYSA-N
XLogP0.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid
CID 119348788
3-[4-fluoro-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906310
2-fluoro-5-formyl-N-methylbenzamide
CID 131591850
3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76934580
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
3-bromo-4-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103706997
(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 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid (CID 76907046) is 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid is CNC(=O)C(C)NC(=O)c1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is XZWAZVBKNNZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-8(13(20)16-2)17-14(21)10-7-9(3-5-11(10)15)4-6-12(18)19/h3-8H,1-2H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid?
3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 294.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).