2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C15H23NO4 — CID 23074782

IUPAC2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C(C(=O)OCC)CC2CCCCC21
InChIInChI=1S/C15H23NO4/c1-3-9-20-15(18)16-12-8-6-5-7-11(12)10-13(16)14(17)19-4-2/h3,11-13H,1,4-10H2,2H3
InChIKeyFOIIOFVUFYTWGQ-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.51
Rot. Bonds4

About 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074782) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074782
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C(C(=O)OCC)CC2CCCCC21
InChIInChI=1S/C15H23NO4/c1-3-9-20-15(18)16-12-8-6-5-7-11(12)10-13(16)14(17)19-4-2/h3,11-13H,1,4-10H2,2H3
InChIKeyFOIIOFVUFYTWGQ-UHFFFAOYSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 89084896
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69197311
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
1-butoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 90241854
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
CID 59745550
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074782) is 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is C=CCOC(=O)N1C(C(=O)OCC)CC2CCCCC21.
What is the InChIKey of 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is FOIIOFVUFYTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-9-20-15(18)16-12-8-6-5-7-11(12)10-13(16)14(17)19-4-2/h3,11-13H,1,4-10H2,2H3.
What are the key properties of 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).