3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid

C16H22N2O4S — CID 146075541

IUPAC3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H22N2O4S/c19-16(20)6-5-13-7-9-17(11-13)23(21,22)18-10-8-14-3-1-2-4-15(14)12-18/h1-4,13H,5-12H2,(H,19,20)
InChIKeyYVOUHPHXGWPOTF-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.48
Rot. Bonds5

About 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid

3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 146075541) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
PubChem CID146075541
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C16H22N2O4S/c19-16(20)6-5-13-7-9-17(11-13)23(21,22)18-10-8-14-3-1-2-4-15(14)12-18/h1-4,13H,5-12H2,(H,19,20)
InChIKeyYVOUHPHXGWPOTF-UHFFFAOYSA-N
XLogP1.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-Dihydroisoquinolin-2(1h)-yl)pentanoic acid
CID 28972390
(3S,4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817134
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 139014029
1-(1,3-Dihydroisoindol-2-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid
CID 167813543
1-[(4-Methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid
CID 154782444
2-Benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid
CID 19069761
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
CID 22662959
8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid
CID 22662960
7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid
CID 22662967
7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid
CID 22662968
8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662969
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid
CID 22662972

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid (CID 146075541) is 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(S(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is YVOUHPHXGWPOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-16(20)6-5-13-7-9-17(11-13)23(21,22)18-10-8-14-3-1-2-4-15(14)12-18/h1-4,13H,5-12H2,(H,19,20).
What are the key properties of 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 146075541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).