6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid

C13H21NO4 — CID 138040182

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCC2)C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-7-13(5-4-6-13)9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyCKHGGZQQDWSORH-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.25
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid (PubChem CID 138040182) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid
PubChem CID138040182
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCC2)C1C(=O)O
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-7-13(5-4-6-13)9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyCKHGGZQQDWSORH-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid (CID 138040182) is 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CCC2)C1C(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is CKHGGZQQDWSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-8-7-13(5-4-6-13)9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 138040182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).