ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate

C13H13NO4 — CID 129388126

IUPACethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H]1c1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H13NO4/c1-3-17-13(15)12-11(18-12)8-4-5-9(7-14)10(6-8)16-2/h4-6,11-12H,3H2,1-2H3/t11-,12-/m0/s1
InChIKeyMHCUCFUYUPGDLQ-RYUDHWBXSA-N
MW247.25 g/mol
LogP1.57
Rot. Bonds4

About ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate

ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 129388126) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
PubChem CID129388126
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H]1c1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H13NO4/c1-3-17-13(15)12-11(18-12)8-4-5-9(7-14)10(6-8)16-2/h4-6,11-12H,3H2,1-2H3/t11-,12-/m0/s1
InChIKeyMHCUCFUYUPGDLQ-RYUDHWBXSA-N
XLogP1.57
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate (CID 129388126) is ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@H]1c1ccc(C#N)c(OC)c1.
What is the InChIKey of ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is MHCUCFUYUPGDLQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-17-13(15)12-11(18-12)8-4-5-9(7-14)10(6-8)16-2/h4-6,11-12H,3H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate?
ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 129388126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).