4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H24FNO6S — CID 19709530

IUPAC4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC(S(=O)(=O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C22H24FNO6S/c1-22(2,3)30-21(27)24-17(20(25)26)13-18(19(24)15-11-7-8-12-16(15)23)31(28,29)14-9-5-4-6-10-14/h4-12,17-19H,13H2,1-3H3,(H,25,26)
InChIKeyYQCOCKKBNNNHGT-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.80
Rot. Bonds4

About 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 19709530) has the molecular formula C22H24FNO6S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID19709530
Molecular FormulaC22H24FNO6S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC(S(=O)(=O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C22H24FNO6S/c1-22(2,3)30-21(27)24-17(20(25)26)13-18(19(24)15-11-7-8-12-16(15)23)31(28,29)14-9-5-4-6-10-14/h4-12,17-19H,13H2,1-3H3,(H,25,26)
InChIKeyYQCOCKKBNNNHGT-UHFFFAOYSA-N
XLogP3.80
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 19709530) is 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CC(S(=O)(=O)c2ccccc2)C1c1ccccc1F.
What is the InChIKey of 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YQCOCKKBNNNHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO6S/c1-22(2,3)30-21(27)24-17(20(25)26)13-18(19(24)15-11-7-8-12-16(15)23)31(28,29)14-9-5-4-6-10-14/h4-12,17-19H,13H2,1-3H3,(H,25,26).
What are the key properties of 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).