3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid

C16H23NO6 — CID 172761368

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CC(=O)C2C(=O)O
InChIInChI=1S/C16H23NO6/c1-15(2,3)23-14(22)17-6-4-16(5-7-17)9-10(18)8-11(19)12(16)13(20)21/h12H,4-9H2,1-3H3,(H,20,21)
InChIKeyLSNWLBUYHRVLMH-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.64
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid (PubChem CID 172761368) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid
PubChem CID172761368
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CC(=O)C2C(=O)O
InChIInChI=1S/C16H23NO6/c1-15(2,3)23-14(22)17-6-4-16(5-7-17)9-10(18)8-11(19)12(16)13(20)21/h12H,4-9H2,1-3H3,(H,20,21)
InChIKeyLSNWLBUYHRVLMH-UHFFFAOYSA-N
XLogP1.64
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid with MolForge

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Related Compounds

(4R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-8-azaspiro[4.5]decane-4-carboxylic acid
CID 155905422
(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 124639064
tert-butyl 2,4-dioxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 155577232
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-3-carboxylic acid
CID 129317695
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate
CID 167591587
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
tert-butyl 5-amino-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 135396359
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid (CID 172761368) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)CC(=O)C2C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid?
The InChIKey is LSNWLBUYHRVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-15(2,3)23-14(22)17-6-4-16(5-7-17)9-10(18)8-11(19)12(16)13(20)21/h12H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-8,10-dioxo-3-azaspiro[5.5]undecane-11-carboxylic acid is sourced from PubChem (CID 172761368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).