ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate

C13H13NO4 — CID 102223024

IUPACethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)[C@H]1O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C13H13NO4/c1-3-17-11(15)10-13(18-10)8-6-4-5-7-9(8)14(2)12(13)16/h4-7,10H,3H2,1-2H3/t10-,13+/m1/s1
InChIKeyNEUJFQYUPZIXDX-MFKMUULPSA-N
MW247.25 g/mol
LogP0.82
Rot. Bonds2

About ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate

ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate (PubChem CID 102223024) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
PubChem CID102223024
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)[C@H]1O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C13H13NO4/c1-3-17-11(15)10-13(18-10)8-6-4-5-7-9(8)14(2)12(13)16/h4-7,10H,3H2,1-2H3/t10-,13+/m1/s1
InChIKeyNEUJFQYUPZIXDX-MFKMUULPSA-N
XLogP0.82
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.82
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 ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate?
The IUPAC name of ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate (CID 102223024) is ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate?
The canonical SMILES for ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate is CCOC(=O)[C@H]1O[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate?
The InChIKey is NEUJFQYUPZIXDX-MFKMUULPSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-17-11(15)10-13(18-10)8-6-4-5-7-9(8)14(2)12(13)16/h4-7,10H,3H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate?
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 102223024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).