(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid

C11H12FNO3 — CID 116940824

IUPAC(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(F)cc1C(N)/C=C/C(=O)O
InChIInChI=1S/C11H12FNO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6,9H,13H2,1H3,(H,14,15)/b5-3+
InChIKeyRPIQCZJEUPNZFB-HWKANZROSA-N
MW225.22 g/mol
LogP1.47
Rot. Bonds4

About (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid

(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid (PubChem CID 116940824) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
PubChem CID116940824
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
SMILESCOc1ccc(F)cc1C(N)/C=C/C(=O)O
InChIInChI=1S/C11H12FNO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6,9H,13H2,1H3,(H,14,15)/b5-3+
InChIKeyRPIQCZJEUPNZFB-HWKANZROSA-N
XLogP1.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
CID 116940825
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
2,3-diamino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 116942190
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
3-amino-3-(5-fluoro-2-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849643
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 96620692
(1S)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 171224945
(1S)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 131150420
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944054

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid (CID 116940824) is (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid is COc1ccc(F)cc1C(N)/C=C/C(=O)O.
What is the InChIKey of (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid?
The InChIKey is RPIQCZJEUPNZFB-HWKANZROSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6,9H,13H2,1H3,(H,14,15)/b5-3+.
What are the key properties of (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid?
(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 116940824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).