(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid

C13H14FNO4 — CID 112614291

IUPAC(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid
SMILESCCC(Oc1c(F)cccc1/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C13H14FNO4/c1-2-10(13(15)18)19-12-8(6-7-11(16)17)4-3-5-9(12)14/h3-7,10H,2H2,1H3,(H2,15,18)(H,16,17)/b7-6+
InChIKeyBCDBPFXFUZZTLL-VOTSOKGWSA-N
MW267.26 g/mol
LogP1.57
Rot. Bonds6

About (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid (PubChem CID 112614291) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid
PubChem CID112614291
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid
SMILESCCC(Oc1c(F)cccc1/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C13H14FNO4/c1-2-10(13(15)18)19-12-8(6-7-11(16)17)4-3-5-9(12)14/h3-7,10H,2H2,1H3,(H2,15,18)(H,16,17)/b7-6+
InChIKeyBCDBPFXFUZZTLL-VOTSOKGWSA-N
XLogP1.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.57
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)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
2-[2-fluoro-6-(hydroxymethyl)phenoxy]butanamide
CID 112613193
(E)-3-[3-fluoro-2-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 112614255
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
2-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]butanamide
CID 115955247
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726668
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid (CID 112614291) is (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid is CCC(Oc1c(F)cccc1/C=C/C(=O)O)C(N)=O.
What is the InChIKey of (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is BCDBPFXFUZZTLL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-10(13(15)18)19-12-8(6-7-11(16)17)4-3-5-9(12)14/h3-7,10H,2H2,1H3,(H2,15,18)(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 112614291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).