ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride

C12H16ClNO2 — CID 134935954

IUPACethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride
SMILESCCOC(=O)[C@@H]1CCc2ccccc2[NH2+]1.[Cl-]
InChIInChI=1S/C12H15NO2.ClH/c1-2-15-12(14)11-8-7-9-5-3-4-6-10(9)13-11;/h3-6,11,13H,2,7-8H2,1H3;1H/t11-;/m0./s1
InChIKeyJHJIYDDFBDFQKU-MERQFXBCSA-N
MW241.72 g/mol
LogP-2.24
Rot. Bonds2

About ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride

ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride (PubChem CID 134935954) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Nameethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride
PubChem CID134935954
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride
SMILESCCOC(=O)[C@@H]1CCc2ccccc2[NH2+]1.[Cl-]
InChIInChI=1S/C12H15NO2.ClH/c1-2-15-12(14)11-8-7-9-5-3-4-6-10(9)13-11;/h3-6,11,13H,2,7-8H2,1H3;1H/t11-;/m0./s1
InChIKeyJHJIYDDFBDFQKU-MERQFXBCSA-N
XLogP-2.24
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
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CID 10488912
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
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CID 159251036
CID 159251036
ethyl 3-hydroxy-2,3-dihydro-1H-indene-4-carboxylate
CID 23591011
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
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1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139196
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride?
The IUPAC name of ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride (CID 134935954) is ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride.
What is the SMILES notation for ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride?
The canonical SMILES for ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride is CCOC(=O)[C@@H]1CCc2ccccc2[NH2+]1.[Cl-].
What is the InChIKey of ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride?
The InChIKey is JHJIYDDFBDFQKU-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-2-15-12(14)11-8-7-9-5-3-4-6-10(9)13-11;/h3-6,11,13H,2,7-8H2,1H3;1H/t11-;/m0./s1.
What are the key properties of ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride?
ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride has a molecular weight of 241.72 g/mol, XLogP of -2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1,2,3,4-tetrahydroquinolin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 134935954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).