tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate

C12H20O3 — CID 24973135

IUPACtert-butyl 1-oxaspiro[2.5]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC12CCCCC2
InChIInChI=1S/C12H20O3/c1-11(2,3)15-10(13)9-12(14-9)7-5-4-6-8-12/h9H,4-8H2,1-3H3
InChIKeyLPANZPVTLTTYSK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate

tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 24973135) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID24973135
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 1-oxaspiro[2.5]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC12CCCCC2
InChIInChI=1S/C12H20O3/c1-11(2,3)15-10(13)9-12(14-9)7-5-4-6-8-12/h9H,4-8H2,1-3H3
InChIKeyLPANZPVTLTTYSK-UHFFFAOYSA-N
XLogP2.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
tert-butyl 2-azaspiro[3.4]octane-3-carboxylate;hydrochloride
CID 146049305
tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate
CID 545259
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl N-[(4R)-2-oxo-1-oxaspiro[4.5]decan-4-yl]carbamate
CID 124676210
tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate
CID 91007884
tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 106828171
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate (CID 24973135) is tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate is CC(C)(C)OC(=O)C1OC12CCCCC2.
What is the InChIKey of tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is LPANZPVTLTTYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)15-10(13)9-12(14-9)7-5-4-6-8-12/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate?
tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 24973135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).