(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

C13H15FN2O3 — CID 113452465

IUPAC(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)NC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H15FN2O3/c1-8(2)15-13(19)16-10-4-5-11(14)9(7-10)3-6-12(17)18/h3-8H,1-2H3,(H,17,18)(H2,15,16,19)/b6-3+
InChIKeyWRSBNTMEQHMXOB-ZZXKWVIFSA-N
MW266.27 g/mol
LogP2.45
Rot. Bonds4

About (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 113452465) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID113452465
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)NC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H15FN2O3/c1-8(2)15-13(19)16-10-4-5-11(14)9(7-10)3-6-12(17)18/h3-8H,1-2H3,(H,17,18)(H2,15,16,19)/b6-3+
InChIKeyWRSBNTMEQHMXOB-ZZXKWVIFSA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
3-[4-(tert-butylcarbamoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 77069562
(E)-3-[2-fluoro-5-[(1-methylpyrazole-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103122273
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (CID 113452465) is (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is CC(C)NC(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is WRSBNTMEQHMXOB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8(2)15-13(19)16-10-4-5-11(14)9(7-10)3-6-12(17)18/h3-8H,1-2H3,(H,17,18)(H2,15,16,19)/b6-3+.
What are the key properties of (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113452465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).