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

C14H25NO2 — CID 43628345

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCCC2CCCCC21
InChIInChI=1S/C14H25NO2/c1-10(2)13(14(16)17)15-9-5-7-11-6-3-4-8-12(11)15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyUUWXLZLYPHHCNU-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.75
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid (PubChem CID 43628345) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid
PubChem CID43628345
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCCC2CCCCC21
InChIInChI=1S/C14H25NO2/c1-10(2)13(14(16)17)15-9-5-7-11-6-3-4-8-12(11)15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyUUWXLZLYPHHCNU-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

2-Methyl-decahydro-isoquinoline-3-carboxylic acid
CID 5288070
2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
CID 91642913
1-(2-fluoroethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 80694790
1-(3-fluoropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 81114006
2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 4630070
2-(Octahydroquinolin-1(2H)-yl)acetic acid
CID 43409735
2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid
CID 59945908
(3S)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 59968911
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
2-(octahydroquinolin-1(2H)-yl)acetic acid hydrochloride
CID 67010209
2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67612150
2-(2-Ethyl-3-methylpiperidin-1-yl)propanoic acid
CID 91519898

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid (CID 43628345) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid?
The InChIKey is UUWXLZLYPHHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)13(14(16)17)15-9-5-7-11-6-3-4-8-12(11)15/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 43628345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).