2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid

C13H19F2NO4 — CID 155255865

IUPAC2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(C(=O)O)C2(F)F
InChIInChI=1S/C13H19F2NO4/c1-11(2,3)20-10(19)16-6-4-12(5-7-16)8(9(17)18)13(12,14)15/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyVQWLZBIABHGLHV-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.35
Rot. Bonds1

About 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid

2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid (PubChem CID 155255865) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid
PubChem CID155255865
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(C(=O)O)C2(F)F
InChIInChI=1S/C13H19F2NO4/c1-11(2,3)20-10(19)16-6-4-12(5-7-16)8(9(17)18)13(12,14)15/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyVQWLZBIABHGLHV-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid (CID 155255865) is 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)C(C(=O)O)C2(F)F.
What is the InChIKey of 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid?
The InChIKey is VQWLZBIABHGLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-11(2,3)20-10(19)16-6-4-12(5-7-16)8(9(17)18)13(12,14)15/h8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid?
2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-1-carboxylic acid is sourced from PubChem (CID 155255865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).