(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid

C15H16FNO3 — CID 107003025

IUPAC(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CC1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H16FNO3/c1-15(2)8-11(15)14(20)17-10-4-5-12(16)9(7-10)3-6-13(18)19/h3-7,11H,8H2,1-2H3,(H,17,20)(H,18,19)/b6-3+
InChIKeyXRTUIUMBJUXCCE-ZZXKWVIFSA-N
MW277.30 g/mol
LogP2.91
Rot. Bonds4

About (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 107003025) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
PubChem CID107003025
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CC1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H16FNO3/c1-15(2)8-11(15)14(20)17-10-4-5-12(16)9(7-10)3-6-13(18)19/h3-7,11H,8H2,1-2H3,(H,17,20)(H,18,19)/b6-3+
InChIKeyXRTUIUMBJUXCCE-ZZXKWVIFSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.91
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

(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781366
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
N-(3-carbamothioyl-4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107001572
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
(1S)-N-(4-acetamidophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 6932479

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid (CID 107003025) is (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid is CC1(C)CC1C(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is XRTUIUMBJUXCCE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-15(2)8-11(15)14(20)17-10-4-5-12(16)9(7-10)3-6-13(18)19/h3-7,11H,8H2,1-2H3,(H,17,20)(H,18,19)/b6-3+.
What are the key properties of (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 107003025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).