ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate

C11H12ClNO4 — CID 165157133

IUPACethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1nc(Cl)ccc1OC
InChIInChI=1S/C11H12ClNO4/c1-3-16-11(14)10-9(17-10)8-6(15-2)4-5-7(12)13-8/h4-5,9-10H,3H2,1-2H3/t9-,10+/m1/s1
InChIKeyDXVASTXFKCYJMP-ZJUUUORDSA-N
MW257.67 g/mol
LogP1.75
Rot. Bonds4

About ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate

ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate (PubChem CID 165157133) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate
PubChem CID165157133
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nameethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1nc(Cl)ccc1OC
InChIInChI=1S/C11H12ClNO4/c1-3-16-11(14)10-9(17-10)8-6(15-2)4-5-7(12)13-8/h4-5,9-10H,3H2,1-2H3/t9-,10+/m1/s1
InChIKeyDXVASTXFKCYJMP-ZJUUUORDSA-N
XLogP1.75
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
CID 129388126
ethyl 3-(6-chloro-3-methoxy-2-pyridinyl)butanoate
CID 126599107
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate
CID 137462677
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate
CID 58485016
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
CID 117009999
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate (CID 165157133) is ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1c1nc(Cl)ccc1OC.
What is the InChIKey of ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate?
The InChIKey is DXVASTXFKCYJMP-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-16-11(14)10-9(17-10)8-6(15-2)4-5-7(12)13-8/h4-5,9-10H,3H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate?
ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate has a molecular weight of 257.67 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(6-chloro-3-methoxy-2-pyridinyl)oxirane-2-carboxylate is sourced from PubChem (CID 165157133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).