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

C6H9NO2 — CID 102445887

IUPACethyl (2S)-3-methyl-2H-azirine-2-carboxylate
SMILESCCOC(=O)[C@H]1N=C1C
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyZMBABEKQNCEQRV-YFKPBYRVSA-N
MW127.14 g/mol
LogP0.39
Rot. Bonds2

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

ethyl (2S)-3-methyl-2H-azirine-2-carboxylate (PubChem CID 102445887) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2H-azirine-2-carboxylate
PubChem CID102445887
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameethyl (2S)-3-methyl-2H-azirine-2-carboxylate
SMILESCCOC(=O)[C@H]1N=C1C
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyZMBABEKQNCEQRV-YFKPBYRVSA-N
XLogP0.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-2H-azirine-2-carboxylate
CID 12635527
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CID 90808573
Ethyl 2-isocyanatobutanoate
CID 54371026
methyl 3-methyl-2H-azirine-2-carboxylate
CID 15249135
tert-butyl (2S)-3-methyl-2H-azirine-2-carboxylate
CID 16127565
Ethyl 2,3-dimethylazirine-2-carboxylate
CID 21766188
methyl (2S)-3-methyl-2H-azirine-2-carboxylate
CID 102445886
3,5-dimethyl-3,6-dihydro-2H-1,4-oxazin-2-one
CID 12373800
(5S)-3,5-dimethyl-2,5-dihydro-1,4-oxazin-6-one
CID 45086570
Ethyl 3-(methylimino)butanoate
CID 12399140
Dimethyl 3,6-dimethyl-2,5-dihydropyrazine-2,5-dicarboxylate
CID 20670369

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2H-azirine-2-carboxylate?
The IUPAC name of ethyl (2S)-3-methyl-2H-azirine-2-carboxylate (CID 102445887) is ethyl (2S)-3-methyl-2H-azirine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-3-methyl-2H-azirine-2-carboxylate?
The canonical SMILES for ethyl (2S)-3-methyl-2H-azirine-2-carboxylate is CCOC(=O)[C@H]1N=C1C.
What is the InChIKey of ethyl (2S)-3-methyl-2H-azirine-2-carboxylate?
The InChIKey is ZMBABEKQNCEQRV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-9-6(8)5-4(2)7-5/h5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2H-azirine-2-carboxylate?
ethyl (2S)-3-methyl-2H-azirine-2-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 102445887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).