methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate

C13H21ClO3 — CID 103354911

IUPACmethyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C13H21ClO3/c1-11(2,3)9-5-7-12(8-6-9)13(14,17-12)10(15)16-4/h9H,5-8H2,1-4H3
InChIKeyHGVVWLMUZMMLJG-UHFFFAOYSA-N
MW260.76 g/mol
LogP3.10
Rot. Bonds1

About methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate

methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 103354911) has the molecular formula C13H21ClO3 and a molecular weight of 260.76 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID103354911
Molecular FormulaC13H21ClO3
Molecular Weight260.76 g/mol
Exact Mass260.12
IUPAC Namemethyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C13H21ClO3/c1-11(2,3)9-5-7-12(8-6-9)13(14,17-12)10(15)16-4/h9H,5-8H2,1-4H3
InChIKeyHGVVWLMUZMMLJG-UHFFFAOYSA-N
XLogP3.10
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 103354894
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
methyl 4-tert-butyl-1-(cyclopentylamino)cycloheptane-1-carboxylate
CID 65094509
bis(4-tert-butyl-1-methylcyclohexyl) carbonate
CID 135314493
4-tert-butyl-1-(4-tert-butyl-1-methoxycyclohexyl)-1-methoxycyclohexane
CID 178089646
4-tert-butyl-1,1-dichlorocyclohexane
CID 10867528
(4-tert-butyl-1-prop-1-en-2-ylcyclohexyl) methyl carbonate
CID 24977767
ethyl 4-tert-butyl-1-(cyclopentylamino)cyclohexane-1-carboxylate
CID 63524112
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665
methyl 6-methyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79297870

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate (CID 103354911) is methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate is COC(=O)C1(Cl)OC12CCC(C(C)(C)C)CC2.
What is the InChIKey of methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is HGVVWLMUZMMLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO3/c1-11(2,3)9-5-7-12(8-6-9)13(14,17-12)10(15)16-4/h9H,5-8H2,1-4H3.
What are the key properties of methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate?
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 260.76 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 103354911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).