(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid

C11H19NO2 — CID 130763500

IUPAC(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H19NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h7-10,12H,2-6H2,1H3,(H,13,14)/t7-,8-,9-,10-/m0/s1
InChIKeyUUCCLODJRXZNLY-XKNYDFJKSA-N
MW197.28 g/mol
LogP1.63
Rot. Bonds1

About (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid

(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid (PubChem CID 130763500) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid
PubChem CID130763500
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)N[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H19NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h7-10,12H,2-6H2,1H3,(H,13,14)/t7-,8-,9-,10-/m0/s1
InChIKeyUUCCLODJRXZNLY-XKNYDFJKSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid (CID 130763500) is (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)N[C@H]2CCCC[C@H]21.
What is the InChIKey of (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid?
The InChIKey is UUCCLODJRXZNLY-XKNYDFJKSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h7-10,12H,2-6H2,1H3,(H,13,14)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid?
(2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aS,8aS)-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 130763500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).