methyl (2S)-3-methyl-2H-azirine-2-carboxylate

C5H7NO2 — CID 102445886

IUPACmethyl (2S)-3-methyl-2H-azirine-2-carboxylate
SMILESCOC(=O)[C@H]1N=C1C
InChIInChI=1S/C5H7NO2/c1-3-4(6-3)5(7)8-2/h4H,1-2H3/t4-/m0/s1
InChIKeyNTJJSFGIAMQYCN-BYPYZUCNSA-N
MW113.12 g/mol
LogP0.00
Rot. Bonds1

About methyl (2S)-3-methyl-2H-azirine-2-carboxylate

methyl (2S)-3-methyl-2H-azirine-2-carboxylate (PubChem CID 102445886) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2H-azirine-2-carboxylate
PubChem CID102445886
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namemethyl (2S)-3-methyl-2H-azirine-2-carboxylate
SMILESCOC(=O)[C@H]1N=C1C
InChIInChI=1S/C5H7NO2/c1-3-4(6-3)5(7)8-2/h4H,1-2H3/t4-/m0/s1
InChIKeyNTJJSFGIAMQYCN-BYPYZUCNSA-N
XLogP0.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2H-azirine-2-carboxylate?
The IUPAC name of methyl (2S)-3-methyl-2H-azirine-2-carboxylate (CID 102445886) is methyl (2S)-3-methyl-2H-azirine-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-methyl-2H-azirine-2-carboxylate?
The canonical SMILES for methyl (2S)-3-methyl-2H-azirine-2-carboxylate is COC(=O)[C@H]1N=C1C.
What is the InChIKey of methyl (2S)-3-methyl-2H-azirine-2-carboxylate?
The InChIKey is NTJJSFGIAMQYCN-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-4(6-3)5(7)8-2/h4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2H-azirine-2-carboxylate?
methyl (2S)-3-methyl-2H-azirine-2-carboxylate has a molecular weight of 113.12 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 102445886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).