tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate

C13H22O4 — CID 156750169

IUPACtert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
SMILESCC(C)[C@@H]1OC(C(=O)OC(C)(C)C)C(=O)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-7(2)10-8(3)9(14)11(16-10)12(15)17-13(4,5)6/h7-8,10-11H,1-6H3/t8-,10-,11?/m0/s1
InChIKeyROKLBLZZSSTBIE-AZXCQMJXSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate

tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate (PubChem CID 156750169) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
PubChem CID156750169
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
SMILESCC(C)[C@@H]1OC(C(=O)OC(C)(C)C)C(=O)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-7(2)10-8(3)9(14)11(16-10)12(15)17-13(4,5)6/h7-8,10-11H,1-6H3/t8-,10-,11?/m0/s1
InChIKeyROKLBLZZSSTBIE-AZXCQMJXSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S,6S)-4-oxo-6-propan-2-yl-2-propyloxane-3-carboxylate
CID 101372918
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl 2,4,5-trimethyloxolane-3-carboxylate
CID 65155560
tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 11390235
tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
CID 101236050
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate
CID 545259
tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
CID 101281107
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
ditert-butyl (2R,3S)-4-oxo-3-(trideuteriomethyl)azetidine-1,2-dicarboxylate
CID 10924199
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate (CID 156750169) is tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate is CC(C)[C@@H]1OC(C(=O)OC(C)(C)C)C(=O)[C@@H]1C.
What is the InChIKey of tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
The InChIKey is ROKLBLZZSSTBIE-AZXCQMJXSA-N. The full InChI is InChI=1S/C13H22O4/c1-7(2)10-8(3)9(14)11(16-10)12(15)17-13(4,5)6/h7-8,10-11H,1-6H3/t8-,10-,11?/m0/s1.
What are the key properties of tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate?
tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate is sourced from PubChem (CID 156750169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).