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

C14H24N2O4 — CID 91295359

IUPAC3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C[C@@H](N)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C14H24N2O4/c1-3-20-13(17)12-7-10-6-11(15)5-4-9(10)8-16(12)14(18)19-2/h9-12H,3-8,15H2,1-2H3/t9-,10+,11-,12+/m0/s1
InChIKeyYAMJGNTYDZELGF-WHOHXGKFSA-N
MW284.36 g/mol
LogP1.13
Rot. Bonds2

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

3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 91295359) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID91295359
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C[C@@H](N)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C14H24N2O4/c1-3-20-13(17)12-7-10-6-11(15)5-4-9(10)8-16(12)14(18)19-2/h9-12H,3-8,15H2,1-2H3/t9-,10+,11-,12+/m0/s1
InChIKeyYAMJGNTYDZELGF-WHOHXGKFSA-N
XLogP1.13
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-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,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 91295359) is 3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-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,4aR,6S,8aR)-6-amino-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,4aR,6S,8aR)-6-amino-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](N)CC[C@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is YAMJGNTYDZELGF-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-3-20-13(17)12-7-10-6-11(15)5-4-9(10)8-16(12)14(18)19-2/h9-12H,3-8,15H2,1-2H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3R,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.13, 2 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,4aR,6S,8aR)-6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 91295359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).