3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C15H25NO5 — CID 11779497

IUPAC3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C[C@H](CO)CC[C@@H]2CN1C(=O)OC
InChIInChI=1S/C15H25NO5/c1-3-21-14(18)13-7-12-6-10(9-17)4-5-11(12)8-16(13)15(19)20-2/h10-13,17H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyNOFGNXFKVUJDOY-FVCCEPFGSA-N
MW299.37 g/mol
LogP1.41
Rot. Bonds3

About 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 11779497) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID11779497
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C[C@H](CO)CC[C@@H]2CN1C(=O)OC
InChIInChI=1S/C15H25NO5/c1-3-21-14(18)13-7-12-6-10(9-17)4-5-11(12)8-16(13)15(19)20-2/h10-13,17H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1
InChIKeyNOFGNXFKVUJDOY-FVCCEPFGSA-N
XLogP1.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
3-O-ethyl 2-O-methyl (3S,4aR,8aS)-6-(2-cyanoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10567851
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 21198505
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10714989
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10691133
3-O-ethyl 2-O-methyl 6-(1-cyanoprop-1-en-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 57242391
3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10648404
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(4-nitrophenyl)sulfonyloxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 20594304
3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 67809008
3-O-ethyl 2-O-methyl (3S,4aS,6S,8aR)-6-(2H-tetrazol-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10713997
3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22570629

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 11779497) is 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@H]2C[C@H](CO)CC[C@@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is NOFGNXFKVUJDOY-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H25NO5/c1-3-21-14(18)13-7-12-6-10(9-17)4-5-11(12)8-16(13)15(19)20-2/h10-13,17H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 11779497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).