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

C8H13NO2 — CID 102445888

IUPACethyl (2S)-3-propyl-2H-azirine-2-carboxylate
SMILESCCCC1=N[C@@H]1C(=O)OCC
InChIInChI=1S/C8H13NO2/c1-3-5-6-7(9-6)8(10)11-4-2/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyACHDYZBLGVDKQU-ZETCQYMHSA-N
MW155.20 g/mol
LogP1.17
Rot. Bonds4

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

ethyl (2S)-3-propyl-2H-azirine-2-carboxylate (PubChem CID 102445888) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl (2S)-3-propyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-propyl-2H-azirine-2-carboxylate
PubChem CID102445888
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl (2S)-3-propyl-2H-azirine-2-carboxylate
SMILESCCCC1=N[C@@H]1C(=O)OCC
InChIInChI=1S/C8H13NO2/c1-3-5-6-7(9-6)8(10)11-4-2/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyACHDYZBLGVDKQU-ZETCQYMHSA-N
XLogP1.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-propyl-2H-azirine-2-carboxylate?
The IUPAC name of ethyl (2S)-3-propyl-2H-azirine-2-carboxylate (CID 102445888) is ethyl (2S)-3-propyl-2H-azirine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-3-propyl-2H-azirine-2-carboxylate?
The canonical SMILES for ethyl (2S)-3-propyl-2H-azirine-2-carboxylate is CCCC1=N[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-3-propyl-2H-azirine-2-carboxylate?
The InChIKey is ACHDYZBLGVDKQU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-6-7(9-6)8(10)11-4-2/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-3-propyl-2H-azirine-2-carboxylate?
ethyl (2S)-3-propyl-2H-azirine-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-propyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 102445888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).