6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate

C13H20NO4- — CID 134129306

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(C(=O)[O-])C2)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-5-4-13(8-14)6-9(7-13)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/p-1
InChIKeyQLUYLNWFJLLXOV-UHFFFAOYSA-M
MW254.31 g/mol
LogP0.77
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate

6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate (PubChem CID 134129306) has the molecular formula C13H20NO4- and a molecular weight of 254.31 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
PubChem CID134129306
Molecular FormulaC13H20NO4-
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(C(=O)[O-])C2)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-5-4-13(8-14)6-9(7-13)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/p-1
InChIKeyQLUYLNWFJLLXOV-UHFFFAOYSA-M
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.5]nonane-2-carboxylate
CID 91927722
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[5.5]undecane-9-carboxylate
CID 71773048
tert-butyl 8-carbamoyl-2-azaspiro[4.4]nonane-2-carboxylate
CID 167430090
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
tert-butyl (7R,8R)-7-amino-8-fluoro-2-azaspiro[4.4]nonane-2-carboxylate
CID 135742686
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate (CID 134129306) is 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(C(=O)[O-])C2)C1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is QLUYLNWFJLLXOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-5-4-13(8-14)6-9(7-13)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate?
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 134129306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).