5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C12H19F2NO6 — CID 72815783

IUPAC5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)C(F)(F)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19F2NO6/c1-5-20-9(18)12(13,14)6-7(8(16)17)15-10(19)21-11(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,16,17)
InChIKeyFHTYJERZVQLQOO-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.55
Rot. Bonds6

About 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 72815783) has the molecular formula C12H19F2NO6 and a molecular weight of 311.28 g/mol. Its IUPAC name is 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID72815783
Molecular FormulaC12H19F2NO6
Molecular Weight311.28 g/mol
Exact Mass311.12
IUPAC Name5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)C(F)(F)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19F2NO6/c1-5-20-9(18)12(13,14)6-7(8(16)17)15-10(19)21-11(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,16,17)
InChIKeyFHTYJERZVQLQOO-UHFFFAOYSA-N
XLogP1.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 72815783) is 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CCOC(=O)C(F)(F)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is FHTYJERZVQLQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO6/c1-5-20-9(18)12(13,14)6-7(8(16)17)15-10(19)21-11(2,3)4/h7H,5-6H2,1-4H3,(H,15,19)(H,16,17).
What are the key properties of 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 72815783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).