4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C9H16FNO4 — CID 146627162

IUPAC4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(F)(CCN)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-8(2,3)15-7(14)9(10,4-5-11)6(12)13/h4-5,11H2,1-3H3,(H,12,13)
InChIKeyFGIMLRIGIYDVSC-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.47
Rot. Bonds4

About 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 146627162) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID146627162
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(F)(CCN)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-8(2,3)15-7(14)9(10,4-5-11)6(12)13/h4-5,11H2,1-3H3,(H,12,13)
InChIKeyFGIMLRIGIYDVSC-UHFFFAOYSA-N
XLogP0.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 146627162) is 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(F)(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is FGIMLRIGIYDVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-8(2,3)15-7(14)9(10,4-5-11)6(12)13/h4-5,11H2,1-3H3,(H,12,13).
What are the key properties of 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 221.23 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 146627162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).