1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C14H25NO2 — CID 66471933

IUPAC1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCC(C)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C14H25NO2/c1-3-10(2)15-12-7-5-4-6-11(12)8-9-13(15)14(16)17/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyKJZAYSGTIREPST-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.89
Rot. Bonds3

About 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471933) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471933
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCC(C)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C14H25NO2/c1-3-10(2)15-12-7-5-4-6-11(12)8-9-13(15)14(16)17/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyKJZAYSGTIREPST-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-pentan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470149
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470148
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469736
1-[1-(5-bromofuran-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 104654112
1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 81079520
1-(2,6-dimethylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471760
1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471933) is 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CCC(C)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is KJZAYSGTIREPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-10(2)15-12-7-5-4-6-11(12)8-9-13(15)14(16)17/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 239.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).