butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate

C13H21NO4 — CID 166759913

IUPACbutyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate
SMILESCCCCOC(=O)C1CC2(C1)NC(=O)OC2(C)C
InChIInChI=1S/C13H21NO4/c1-4-5-6-17-10(15)9-7-13(8-9)12(2,3)18-11(16)14-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyURGZPVKAFHIQLC-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.00
Rot. Bonds4

About butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate

butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate (PubChem CID 166759913) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namebutyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate
PubChem CID166759913
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namebutyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate
SMILESCCCCOC(=O)C1CC2(C1)NC(=O)OC2(C)C
InChIInChI=1S/C13H21NO4/c1-4-5-6-17-10(15)9-7-13(8-9)12(2,3)18-11(16)14-13/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyURGZPVKAFHIQLC-UHFFFAOYSA-N
XLogP2.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 174956538
hexyl oxirane-2-carboxylate
CID 57150348
nonyl cyclopentanecarboxylate
CID 575427
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004

Frequently Asked Questions

What is the IUPAC name of butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate (CID 166759913) is butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate is CCCCOC(=O)C1CC2(C1)NC(=O)OC2(C)C.
What is the InChIKey of butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is URGZPVKAFHIQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-5-6-17-10(15)9-7-13(8-9)12(2,3)18-11(16)14-13/h9H,4-8H2,1-3H3,(H,14,16).
What are the key properties of butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate?
butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8,8-dimethyl-6-oxo-7-oxa-5-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 166759913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).