ethyl (2S,3R)-3-methyloxirane-2-carboxylate

C6H10O3 — CID 11194349

IUPACethyl (2S,3R)-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C
InChIInChI=1S/C6H10O3/c1-3-8-6(7)5-4(2)9-5/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyVYXHEFOZRVPJRK-UHNVWZDZSA-N
MW130.14 g/mol
LogP0.34
Rot. Bonds2

About ethyl (2S,3R)-3-methyloxirane-2-carboxylate

ethyl (2S,3R)-3-methyloxirane-2-carboxylate (PubChem CID 11194349) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is ethyl (2S,3R)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-methyloxirane-2-carboxylate
PubChem CID11194349
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameethyl (2S,3R)-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C
InChIInChI=1S/C6H10O3/c1-3-8-6(7)5-4(2)9-5/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyVYXHEFOZRVPJRK-UHNVWZDZSA-N
XLogP0.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.34
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 ethyl (2S,3R)-3-methyloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-methyloxirane-2-carboxylate (CID 11194349) is ethyl (2S,3R)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-methyloxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C.
What is the InChIKey of ethyl (2S,3R)-3-methyloxirane-2-carboxylate?
The InChIKey is VYXHEFOZRVPJRK-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-8-6(7)5-4(2)9-5/h4-5H,3H2,1-2H3/t4-,5+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-methyloxirane-2-carboxylate?
ethyl (2S,3R)-3-methyloxirane-2-carboxylate has a molecular weight of 130.14 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 11194349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).