1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H17FN2O4S — CID 139014029

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C14H17FN2O4S/c15-14(13(18)19)6-8-17(10-14)22(20,21)16-7-5-11-3-1-2-4-12(11)9-16/h1-4H,5-10H2,(H,18,19)
InChIKeyKEWDMWFSQBEKIW-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.79
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 139014029) has the molecular formula C14H17FN2O4S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID139014029
Molecular FormulaC14H17FN2O4S
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(S(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C14H17FN2O4S/c15-14(13(18)19)6-8-17(10-14)22(20,21)16-7-5-11-3-1-2-4-12(11)9-16/h1-4H,5-10H2,(H,18,19)
InChIKeyKEWDMWFSQBEKIW-UHFFFAOYSA-N
XLogP0.79
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 139014029) is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(S(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is KEWDMWFSQBEKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c15-14(13(18)19)6-8-17(10-14)22(20,21)16-7-5-11-3-1-2-4-12(11)9-16/h1-4H,5-10H2,(H,18,19).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139014029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).