3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate

C14H19NO5S — CID 9494236

IUPAC3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H19NO5S/c1-20-14(16)13-9-11-5-2-3-6-12(11)10-15(13)7-4-8-21(17,18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,18,19)/t13-/m1/s1
InChIKeyJSPUXWYCBUTLJH-CYBMUJFWSA-N
MW313.37 g/mol
LogP-0.90
Rot. Bonds5

About 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate

3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate (PubChem CID 9494236) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate
PubChem CID9494236
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H19NO5S/c1-20-14(16)13-9-11-5-2-3-6-12(11)10-15(13)7-4-8-21(17,18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,18,19)/t13-/m1/s1
InChIKeyJSPUXWYCBUTLJH-CYBMUJFWSA-N
XLogP-0.90
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
methyl (3R)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693888
methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758463
methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758307
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657
methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758609
methyl (3S)-2-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693940
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate?
The IUPAC name of 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate (CID 9494236) is 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate?
The InChIKey is JSPUXWYCBUTLJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-14(16)13-9-11-5-2-3-6-12(11)10-15(13)7-4-8-21(17,18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate?
3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate has a molecular weight of 313.37 g/mol, XLogP of -0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate is sourced from PubChem (CID 9494236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).