4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C17H29NO3 — CID 102725627

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C17H29NO3/c1-12(2)17(3,16(20)21)11-15(19)18-10-6-8-13-7-4-5-9-14(13)18/h12-14H,4-11H2,1-3H3,(H,20,21)/t13-,14-,17?/m1/s1
InChIKeyZPEBQVDKBXUFMZ-LJNCCCJHSA-N
MW295.42 g/mol
LogP3.30
Rot. Bonds4

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 102725627) 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-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID102725627
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-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCC[C@H]2CCCC[C@H]21)C(=O)O
InChIInChI=1S/C17H29NO3/c1-12(2)17(3,16(20)21)11-15(19)18-10-6-8-13-7-4-5-9-14(13)18/h12-14H,4-11H2,1-3H3,(H,20,21)/t13-,14-,17?/m1/s1
InChIKeyZPEBQVDKBXUFMZ-LJNCCCJHSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.30
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-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 102725623
4-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43578415
2-methyl-4-[2-(methylcarbamoyl)piperidin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid
CID 60948393
2-methyl-4-oxo-2-propan-2-yl-4-(2-thiophen-3-ylpyrrolidin-1-yl)butanoic acid
CID 60948810
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 82747297
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914525
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-aminobutan-1-one
CID 60837184
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-amino-2-methylpropyl)sulfanylethanone
CID 66221863
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
2-methyl-4-(4-methylpiperidin-1-yl)-4-oxo-2-propan-2-ylbutanoic acid
CID 43437317

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-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 102725627) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(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-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is ZPEBQVDKBXUFMZ-LJNCCCJHSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12(2)17(3,16(20)21)11-15(19)18-10-6-8-13-7-4-5-9-14(13)18/h12-14H,4-11H2,1-3H3,(H,20,21)/t13-,14-,17?/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-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 295.42 g/mol, XLogP of 3.30, 4 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-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 102725627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).