dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate

C13H13Cl2NO4 — CID 15168461

IUPACdimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C13H13Cl2NO4/c1-19-12(17)7-5-10(13(18)20-2)16-9-4-6(14)3-8(15)11(7)9/h3-4,7,10,16H,5H2,1-2H3/t7-,10-/m0/s1
InChIKeyQVEAXLLMFQIYGD-XVKPBYJWSA-N
MW318.16 g/mol
LogP2.61
Rot. Bonds2

About dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate

dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate (PubChem CID 15168461) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
PubChem CID15168461
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Namedimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C13H13Cl2NO4/c1-19-12(17)7-5-10(13(18)20-2)16-9-4-6(14)3-8(15)11(7)9/h3-4,7,10,16H,5H2,1-2H3/t7-,10-/m0/s1
InChIKeyQVEAXLLMFQIYGD-XVKPBYJWSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate 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 dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate (CID 15168461) is dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate?
The InChIKey is QVEAXLLMFQIYGD-XVKPBYJWSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-19-12(17)7-5-10(13(18)20-2)16-9-4-6(14)3-8(15)11(7)9/h3-4,7,10,16H,5H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate?
dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate has a molecular weight of 318.16 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate is sourced from PubChem (CID 15168461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).