3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid

C16H27NO4 — CID 15228705

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-8-16(9-11-17)6-4-12(5-7-16)13(18)19/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyZDWMIWSOZZMELY-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.28
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 15228705) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid
PubChem CID15228705
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-8-16(9-11-17)6-4-12(5-7-16)13(18)19/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyZDWMIWSOZZMELY-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid (CID 15228705) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is ZDWMIWSOZZMELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-8-16(9-11-17)6-4-12(5-7-16)13(18)19/h12H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 15228705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).