3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid

C14H19NO5S — CID 9494237

IUPAC3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CCCS(=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
LogP0.86
Rot. Bonds5

About 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid

3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid (PubChem CID 9494237) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
PubChem CID9494237
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CCCS(=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
XLogP0.86
TPSA83.91 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 ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112799975
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid (CID 9494237) is 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid is COC(=O)[C@H]1Cc2ccccc2CN1CCCS(=O)(=O)O.
What is the InChIKey of 3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid?
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-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid?
3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid has a molecular weight of 313.37 g/mol, XLogP of 0.86, 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-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 9494237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).