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

C14H25NO2 — CID 79406675

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCCC2CCCCC21
InChIInChI=1S/C14H25NO2/c1-10(14(16)17)11(2)15-9-5-7-12-6-3-4-8-13(12)15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyMXEMTRXCYGLTHR-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.75
Rot. Bonds3

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

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid (PubChem CID 79406675) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid
PubChem CID79406675
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCCC2CCCCC21
InChIInChI=1S/C14H25NO2/c1-10(14(16)17)11(2)15-9-5-7-12-6-3-4-8-13(12)15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyMXEMTRXCYGLTHR-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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid (CID 79406675) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)N1CCCC2CCCCC21.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid?
The InChIKey is MXEMTRXCYGLTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(14(16)17)11(2)15-9-5-7-12-6-3-4-8-13(12)15/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-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 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79406675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).