[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate

C11H20O3 — CID 10058626

IUPAC[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCC[C@@H]1O[C@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-6-8-9(14-8)7-13-10(12)11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyVMFMJCWDUCOPMA-IUCAKERBSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds4

About [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate

[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10058626) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10058626
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCC[C@@H]1O[C@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-6-8-9(14-8)7-13-10(12)11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyVMFMJCWDUCOPMA-IUCAKERBSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
[(2S,3S)-3-propyloxiran-2-yl]methyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10449413
2-(3-propyloxiran-2-yl)ethyl butanoate
CID 87085524
[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11782761
[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11760061
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10395087
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 118619513

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate (CID 10058626) is [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate is CCC[C@@H]1O[C@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VMFMJCWDUCOPMA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-8-9(14-8)7-13-10(12)11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10058626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).