diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate

C15H25NO4 — CID 125492924

IUPACdiethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2NCC[C@@H](C(=O)OCC)[C@H]2C1
InChIInChI=1S/C15H25NO4/c1-3-19-14(17)10-5-6-13-12(9-10)11(7-8-16-13)15(18)20-4-2/h10-13,16H,3-9H2,1-2H3/t10-,11-,12-,13+/m1/s1
InChIKeySXMGZXJAZUCGCJ-LPWJVIDDSA-N
MW283.37 g/mol
LogP1.51
Rot. Bonds4

About diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate

diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate (PubChem CID 125492924) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate
PubChem CID125492924
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namediethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2NCC[C@@H](C(=O)OCC)[C@H]2C1
InChIInChI=1S/C15H25NO4/c1-3-19-14(17)10-5-6-13-12(9-10)11(7-8-16-13)15(18)20-4-2/h10-13,16H,3-9H2,1-2H3/t10-,11-,12-,13+/m1/s1
InChIKeySXMGZXJAZUCGCJ-LPWJVIDDSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate?
The IUPAC name of diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate (CID 125492924) is diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate?
The canonical SMILES for diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate is CCOC(=O)[C@@H]1CC[C@@H]2NCC[C@@H](C(=O)OCC)[C@H]2C1.
What is the InChIKey of diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate?
The InChIKey is SXMGZXJAZUCGCJ-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H25NO4/c1-3-19-14(17)10-5-6-13-12(9-10)11(7-8-16-13)15(18)20-4-2/h10-13,16H,3-9H2,1-2H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate?
diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,4aR,6R,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4,6-dicarboxylate is sourced from PubChem (CID 125492924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).