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

C9H9NO3 — CID 13411324

IUPACmethyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccccn1
InChIInChI=1S/C9H9NO3/c1-12-9(11)8-7(13-8)6-4-2-3-5-10-6/h2-5,7-8H,1H3/t7-,8+/m1/s1
InChIKeyPYZSJUTULYJNOE-SFYZADRCSA-N
MW179.17 g/mol
LogP0.69
Rot. Bonds2

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

methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate (PubChem CID 13411324) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate
PubChem CID13411324
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1ccccn1
InChIInChI=1S/C9H9NO3/c1-12-9(11)8-7(13-8)6-4-2-3-5-10-6/h2-5,7-8H,1H3/t7-,8+/m1/s1
InChIKeyPYZSJUTULYJNOE-SFYZADRCSA-N
XLogP0.69
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.69
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 methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate (CID 13411324) is methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1c1ccccn1.
What is the InChIKey of methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate?
The InChIKey is PYZSJUTULYJNOE-SFYZADRCSA-N. The full InChI is InChI=1S/C9H9NO3/c1-12-9(11)8-7(13-8)6-4-2-3-5-10-6/h2-5,7-8H,1H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate?
methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-pyridin-2-yloxirane-2-carboxylate is sourced from PubChem (CID 13411324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).