ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate

C8H12O3 — CID 10820809

IUPACethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/[C@H]1O[C@@H]1C(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-5-6-7(11-6)8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+/t6-,7+/m1/s1
InChIKeyHLGINXCGKHHFMP-IVABCBNFSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

About ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate

ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate (PubChem CID 10820809) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
PubChem CID10820809
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/[C@H]1O[C@@H]1C(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-5-6-7(11-6)8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+/t6-,7+/m1/s1
InChIKeyHLGINXCGKHHFMP-IVABCBNFSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
methyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 13756578
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
methyl (2S,6R)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10820815
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 25210041
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418
methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate
CID 134870960

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate (CID 10820809) is ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate is C/C=C/[C@H]1O[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The InChIKey is HLGINXCGKHHFMP-IVABCBNFSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-5-6-7(11-6)8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+/t6-,7+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 10820809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).