(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C12H12ClNO4 — CID 15168466

IUPAC(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO4/c1-18-12(17)8-5-10(11(15)16)14-9-4-6(13)2-3-7(8)9/h2-4,8,10,14H,5H2,1H3,(H,15,16)/t8-,10-/m0/s1
InChIKeyGNMBVSHTVYXPQF-WPRPVWTQSA-N
MW269.68 g/mol
LogP1.87
Rot. Bonds2

About (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168466) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168466
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO4/c1-18-12(17)8-5-10(11(15)16)14-9-4-6(13)2-3-7(8)9/h2-4,8,10,14H,5H2,1H3,(H,15,16)/t8-,10-/m0/s1
InChIKeyGNMBVSHTVYXPQF-WPRPVWTQSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-chloro-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 83756205
5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747531
dimethyl (2S,4S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylate
CID 15168461
methyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 21344957
6-chloro-4-(4-chlorophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 22745096
methyl 7-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903361
7-chloro-4-(6-oxo-1-phenyl-2,3-dihydropyridin-5-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 134139779
[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 11049330
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51616375
7-chloro-4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 82275034
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
CID 167994890
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168466) is (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)ccc21.
What is the InChIKey of (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is GNMBVSHTVYXPQF-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-12(17)8-5-10(11(15)16)14-9-4-6(13)2-3-7(8)9/h2-4,8,10,14H,5H2,1H3,(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).