ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate

C11H13NO3 — CID 124515511

IUPACethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@]1(C)c1cccnc1
InChIInChI=1S/C11H13NO3/c1-3-14-10(13)9-11(2,15-9)8-5-4-6-12-7-8/h4-7,9H,3H2,1-2H3/t9-,11+/m1/s1
InChIKeyBFBQGDYFOISCCN-KOLCDFICSA-N
MW207.23 g/mol
LogP1.26
Rot. Bonds3

About ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate

ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate (PubChem CID 124515511) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate
PubChem CID124515511
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@]1(C)c1cccnc1
InChIInChI=1S/C11H13NO3/c1-3-14-10(13)9-11(2,15-9)8-5-4-6-12-7-8/h4-7,9H,3H2,1-2H3/t9-,11+/m1/s1
InChIKeyBFBQGDYFOISCCN-KOLCDFICSA-N
XLogP1.26
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-pyridin-3-yloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate (CID 124515511) is ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@]1(C)c1cccnc1.
What is the InChIKey of ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate?
The InChIKey is BFBQGDYFOISCCN-KOLCDFICSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-14-10(13)9-11(2,15-9)8-5-4-6-12-7-8/h4-7,9H,3H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate?
ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate is sourced from PubChem (CID 124515511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).