tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate

C11H20O3 — CID 545259

IUPACtert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate
SMILESCC(C)C1(C)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-7(2)11(6)8(13-11)9(12)14-10(3,4)5/h7-8H,1-6H3
InChIKeyKSKZYNABJBMBBP-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate

tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate (PubChem CID 545259) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate
PubChem CID545259
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nametert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate
SMILESCC(C)C1(C)OC1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-7(2)11(6)8(13-11)9(12)14-10(3,4)5/h7-8H,1-6H3
InChIKeyKSKZYNABJBMBBP-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
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

sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid
CID 54606526
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
tert-butyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 24973135
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 2780298
tert-butyl 3-ethenyl-5,5-dimethyl-1,3-oxazolidine-4-carboxylate
CID 121000177
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 122671184
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 3-amino-3-[(1R)-1-hydroxyethyl]cyclobutane-1-carboxylate
CID 175706579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate (CID 545259) is tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate is CC(C)C1(C)OC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate?
The InChIKey is KSKZYNABJBMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)11(6)8(13-11)9(12)14-10(3,4)5/h7-8H,1-6H3.
What are the key properties of tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate?
tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate is sourced from PubChem (CID 545259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).