2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C12H17F2NO4 — CID 78166511

IUPAC2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC2(F)F
InChIInChI=1S/C12H17F2NO4/c1-10(2,3)19-9(18)15-6-11(5-12(11,13)14)4-7(15)8(16)17/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyOXXSWURHJYLTIL-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.11
Rot. Bonds1

About 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 78166511) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID78166511
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC2(F)F
InChIInChI=1S/C12H17F2NO4/c1-10(2,3)19-9(18)15-6-11(5-12(11,13)14)4-7(15)8(16)17/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyOXXSWURHJYLTIL-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 78166511) is 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC2(F)F.
What is the InChIKey of 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is OXXSWURHJYLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-10(2,3)19-9(18)15-6-11(5-12(11,13)14)4-7(15)8(16)17/h7H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?
2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 78166511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).