[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate

C12H19BrO4 — CID 11109577

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](Br)C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H19BrO4/c1-11(2,3)7(13)9(14)17-8-10(15)16-6-12(8,4)5/h7-8H,6H2,1-5H3/t7-,8+/m1/s1
InChIKeyTUDFVIWKUJHXGN-SFYZADRCSA-N
MW307.18 g/mol
LogP2.29
Rot. Bonds2

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate (PubChem CID 11109577) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
PubChem CID11109577
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](Br)C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H19BrO4/c1-11(2,3)7(13)9(14)17-8-10(15)16-6-12(8,4)5/h7-8H,6H2,1-5H3/t7-,8+/m1/s1
InChIKeyTUDFVIWKUJHXGN-SFYZADRCSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate with MolForge

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
CID 10832415
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
CID 134988547
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
CID 140586125
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 15864456
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 59616357
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
methyl N-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]carbamate
CID 101432003
(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 70888183

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate (CID 11109577) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate is CC(C)(C)[C@H](Br)C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate?
The InChIKey is TUDFVIWKUJHXGN-SFYZADRCSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-11(2,3)7(13)9(14)17-8-10(15)16-6-12(8,4)5/h7-8H,6H2,1-5H3/t7-,8+/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate has a molecular weight of 307.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate is sourced from PubChem (CID 11109577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).