3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid

C13H21NO3 — CID 114897399

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H21NO3/c1-9(13(16)17)12(15)14-8-4-6-10-5-2-3-7-11(10)14/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyGUGAKPRLJKSPEH-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.89
Rot. Bonds2

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114897399) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114897399
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H21NO3/c1-9(13(16)17)12(15)14-8-4-6-10-5-2-3-7-11(10)14/h9-11H,2-8H2,1H3,(H,16,17)
InChIKeyGUGAKPRLJKSPEH-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
3-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76927561
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
CID 107031197
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 77065277
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
2-amino-1-(2-cyclopropylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 130978633
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloro-2-methylpropan-1-one
CID 65318934
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid (CID 114897399) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCCC2CCCCC21.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is GUGAKPRLJKSPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(13(16)17)12(15)14-8-4-6-10-5-2-3-7-11(10)14/h9-11H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).