cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

C12H20O3 — CID 135036853

IUPACcis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]([C@H]2OC2(C)C)C1(C)C
InChIInChI=1S/C12H20O3/c1-6-14-10(13)8-7(11(8,2)3)9-12(4,5)15-9/h7-9H,6H2,1-5H3/t7-,8+,9+/m0/s1
InChIKeyOVNNFOXFDCYARR-DJLDLDEBSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds3

About cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 135036853) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID135036853
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]([C@H]2OC2(C)C)C1(C)C
InChIInChI=1S/C12H20O3/c1-6-14-10(13)8-7(11(8,2)3)9-12(4,5)15-9/h7-9H,6H2,1-5H3/t7-,8+,9+/m0/s1
InChIKeyOVNNFOXFDCYARR-DJLDLDEBSA-N
XLogP2.00
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
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 cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 135036853) is cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@@H]([C@H]2OC2(C)C)C1(C)C.
What is the InChIKey of cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OVNNFOXFDCYARR-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-14-10(13)8-7(11(8,2)3)9-12(4,5)15-9/h7-9H,6H2,1-5H3/t7-,8+,9+/m0/s1.
What are the key properties of cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 135036853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).