ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate

C12H19NO3 — CID 58739346

IUPACethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2CCC(=O)C[C@H]2C1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)13-6-5-9-3-4-11(14)7-10(9)8-13/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyUWXKPYMJZCTHJN-UWVGGRQHSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds1

About ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate

ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 58739346) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID58739346
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2CCC(=O)C[C@H]2C1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)13-6-5-9-3-4-11(14)7-10(9)8-13/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyUWXKPYMJZCTHJN-UWVGGRQHSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate (CID 58739346) is ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC[C@@H]2CCC(=O)C[C@H]2C1.
What is the InChIKey of ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is UWXKPYMJZCTHJN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)13-6-5-9-3-4-11(14)7-10(9)8-13/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 58739346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).