ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate

C16H27NO4 — CID 10063221

IUPACethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate
SMILESCCCCC1OC2(CCN(C)CC2)C(C(=O)OCC)C1=O
InChIInChI=1S/C16H27NO4/c1-4-6-7-12-14(18)13(15(19)20-5-2)16(21-12)8-10-17(3)11-9-16/h12-13H,4-11H2,1-3H3
InChIKeyNLFAUSHQRCPQBZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.79
Rot. Bonds5

About ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate

ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate (PubChem CID 10063221) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate
PubChem CID10063221
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nameethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate
SMILESCCCCC1OC2(CCN(C)CC2)C(C(=O)OCC)C1=O
InChIInChI=1S/C16H27NO4/c1-4-6-7-12-14(18)13(15(19)20-5-2)16(21-12)8-10-17(3)11-9-16/h12-13H,4-11H2,1-3H3
InChIKeyNLFAUSHQRCPQBZ-UHFFFAOYSA-N
XLogP1.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,3R,5S,6S)-3-butyl-4-oxo-2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 56850176
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
CID 135020757
3-hexyl-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740474
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
CID 7462628
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl 8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
CID 12900627
ethyl 2-(8-methyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetate
CID 123369581
propyl (1S,5R,6S,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18556295
propyl 3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3588330
ethyl 1-tert-butyl-4-oxopiperidine-3-carboxylate
CID 13216310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate (CID 10063221) is ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate is CCCCC1OC2(CCN(C)CC2)C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is NLFAUSHQRCPQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-6-7-12-14(18)13(15(19)20-5-2)16(21-12)8-10-17(3)11-9-16/h12-13H,4-11H2,1-3H3.
What are the key properties of ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate?
ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-8-methyl-3-oxo-1-oxa-8-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 10063221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).