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

C10H16FNO4 — CID 23237079

IUPAC(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(/C=C(/F)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16FNO4/c1-6(5-7(11)8(13)14)12-9(15)16-10(2,3)4/h5-6H,1-4H3,(H,12,15)(H,13,14)/b7-5+
InChIKeyKRJXLEJLPXOLKI-FNORWQNLSA-N
MW233.24 g/mol
LogP1.84
Rot. Bonds3

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

(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (PubChem CID 23237079) has the molecular formula C10H16FNO4 and a molecular weight of 233.24 g/mol. Its IUPAC name is (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
PubChem CID23237079
Molecular FormulaC10H16FNO4
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESCC(/C=C(/F)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16FNO4/c1-6(5-7(11)8(13)14)12-9(15)16-10(2,3)4/h5-6H,1-4H3,(H,12,15)(H,13,14)/b7-5+
InChIKeyKRJXLEJLPXOLKI-FNORWQNLSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.84
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]pent-2-enoic acid?
The IUPAC name of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (CID 23237079) is (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is CC(/C=C(/F)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The InChIKey is KRJXLEJLPXOLKI-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16FNO4/c1-6(5-7(11)8(13)14)12-9(15)16-10(2,3)4/h5-6H,1-4H3,(H,12,15)(H,13,14)/b7-5+.
What are the key properties of (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid has a molecular weight of 233.24 g/mol, XLogP of 1.84, 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]pent-2-enoic acid is sourced from PubChem (CID 23237079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).