(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid

C9H14FNO4 — CID 129220678

IUPAC(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NC/C=C(/F)C(=O)O
InChIInChI=1S/C9H14FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)/b6-4+
InChIKeySQRJSQXBBOCEKK-GQCTYLIASA-N
MW219.21 g/mol
LogP1.45
Rot. Bonds3

About (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid

(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (PubChem CID 129220678) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
PubChem CID129220678
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NC/C=C(/F)C(=O)O
InChIInChI=1S/C9H14FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)/b6-4+
InChIKeySQRJSQXBBOCEKK-GQCTYLIASA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The IUPAC name of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (CID 129220678) is (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is CC(C)(C)OC(=O)NC/C=C(/F)C(=O)O.
What is the InChIKey of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The InChIKey is SQRJSQXBBOCEKK-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)/b6-4+.
What are the key properties of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid has a molecular weight of 219.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is sourced from PubChem (CID 129220678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).