bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C19H23NO3 — CID 87277714

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC#CC1CC2C(O)CCCC2N1C(=O)OCC.c1cc2ccc1-2
InChIInChI=1S/C13H19NO3.C6H4/c1-3-9-8-10-11(6-5-7-12(10)15)14(9)13(16)17-4-2;1-2-6-4-3-5(1)6/h1,9-12,15H,4-8H2,2H3;1-4H
InChIKeyCJLMJPBMAPSKQD-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.05
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 87277714) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID87277714
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC#CC1CC2C(O)CCCC2N1C(=O)OCC.c1cc2ccc1-2
InChIInChI=1S/C13H19NO3.C6H4/c1-3-9-8-10-11(6-5-7-12(10)15)14(9)13(16)17-4-2;1-2-6-4-3-5(1)6/h1,9-12,15H,4-8H2,2H3;1-4H
InChIKeyCJLMJPBMAPSKQD-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 87277714) is bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is C#CC1CC2C(O)CCCC2N1C(=O)OCC.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is CJLMJPBMAPSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C6H4/c1-3-9-8-10-11(6-5-7-12(10)15)14(9)13(16)17-4-2;1-2-6-4-3-5(1)6/h1,9-12,15H,4-8H2,2H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;ethyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 87277714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).