4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid

C17H29NO3 — CID 102725623

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C17H29NO3/c1-3-17(4-2,16(20)21)12-15(19)18-11-7-9-13-8-5-6-10-14(13)18/h13-14H,3-12H2,1-2H3,(H,20,21)/t13-,14-/m1/s1
InChIKeyILIPUBCOPKYOPZ-ZIAGYGMSSA-N
MW295.42 g/mol
LogP3.45
Rot. Bonds5

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 102725623) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
PubChem CID102725623
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C17H29NO3/c1-3-17(4-2,16(20)21)12-15(19)18-11-7-9-13-8-5-6-10-14(13)18/h13-14H,3-12H2,1-2H3,(H,20,21)/t13-,14-/m1/s1
InChIKeyILIPUBCOPKYOPZ-ZIAGYGMSSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid (CID 102725623) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is ILIPUBCOPKYOPZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H29NO3/c1-3-17(4-2,16(20)21)12-15(19)18-11-7-9-13-8-5-6-10-14(13)18/h13-14H,3-12H2,1-2H3,(H,20,21)/t13-,14-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 295.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 102725623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).