tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate

C12H22O3 — CID 102278490

IUPACtert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate
SMILESCCC[C@H]1O[C@H]1CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O3/c1-5-6-9-10(14-9)7-8-11(13)15-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDAZGYSCTURKWQJ-ZJUUUORDSA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate

tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate (PubChem CID 102278490) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate
PubChem CID102278490
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate
SMILESCCC[C@H]1O[C@H]1CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O3/c1-5-6-9-10(14-9)7-8-11(13)15-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDAZGYSCTURKWQJ-ZJUUUORDSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate (CID 102278490) is tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate is CCC[C@H]1O[C@H]1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate?
The InChIKey is DAZGYSCTURKWQJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-9-10(14-9)7-8-11(13)15-12(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate?
tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate has a molecular weight of 214.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S,3R)-3-propyloxiran-2-yl]propanoate is sourced from PubChem (CID 102278490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).