(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid

C11H18ClNO3 — CID 124924787

IUPAC(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
SMILESCO[C@@H]1CC[C@@H]2N[C@H](Cl)C[C@H](C(=O)O)[C@H]2C1
InChIInChI=1S/C11H18ClNO3/c1-16-6-2-3-9-7(4-6)8(11(14)15)5-10(12)13-9/h6-10,13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+,9+,10+/m1/s1
InChIKeyCWGRCZUHVKLQCS-ZJDVBMNYSA-N
MW247.72 g/mol
LogP1.43
Rot. Bonds2

About (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid

(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid (PubChem CID 124924787) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
PubChem CID124924787
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
SMILESCO[C@@H]1CC[C@@H]2N[C@H](Cl)C[C@H](C(=O)O)[C@H]2C1
InChIInChI=1S/C11H18ClNO3/c1-16-6-2-3-9-7(4-6)8(11(14)15)5-10(12)13-9/h6-10,13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+,9+,10+/m1/s1
InChIKeyCWGRCZUHVKLQCS-ZJDVBMNYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-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 (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
The IUPAC name of (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid (CID 124924787) is (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid.
What is the SMILES notation for (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
The canonical SMILES for (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid is CO[C@@H]1CC[C@@H]2N[C@H](Cl)C[C@H](C(=O)O)[C@H]2C1.
What is the InChIKey of (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
The InChIKey is CWGRCZUHVKLQCS-ZJDVBMNYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-16-6-2-3-9-7(4-6)8(11(14)15)5-10(12)13-9/h6-10,13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+,9+,10+/m1/s1.
What are the key properties of (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid?
(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid has a molecular weight of 247.72 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid is sourced from PubChem (CID 124924787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).