methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate

C11H18O4 — CID 11435842

IUPACmethyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C11H18O4/c1-11(2,3)9-7(10(13)14-4)5-6-8(12)15-9/h7,9H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeyRNUAUUITWABPCM-APPZFPTMSA-N
MW214.26 g/mol
LogP1.53
Rot. Bonds1

About methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate

methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate (PubChem CID 11435842) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate
PubChem CID11435842
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)O[C@@H]1C(C)(C)C
InChIInChI=1S/C11H18O4/c1-11(2,3)9-7(10(13)14-4)5-6-8(12)15-9/h7,9H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeyRNUAUUITWABPCM-APPZFPTMSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxooxolane-2-carboxylate
CID 558879
methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
CID 165491344
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
methyl N-(5-oxooxolan-2-yl)carbamate
CID 10511146
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
(5S)-5-(2-hydroxypropan-2-yl)oxolan-2-one
CID 12872230
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate (CID 11435842) is methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate is COC(=O)[C@@H]1CCC(=O)O[C@@H]1C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate?
The InChIKey is RNUAUUITWABPCM-APPZFPTMSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2,3)9-7(10(13)14-4)5-6-8(12)15-9/h7,9H,5-6H2,1-4H3/t7-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate?
methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate is sourced from PubChem (CID 11435842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).