(3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C17H20FNO5S — CID 70760098

IUPAC(3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FNO5S/c18-13-3-1-11(2-4-13)14-9-19(10-15(14)17(21)22)16(20)12-5-7-25(23,24)8-6-12/h1-4,12,14-15H,5-10H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyYXDOHJURXHKCOG-LSDHHAIUSA-N
MW369.41 g/mol
LogP1.28
Rot. Bonds3

About (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70760098) has the molecular formula C17H20FNO5S and a molecular weight of 369.41 g/mol. Its IUPAC name is (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70760098
Molecular FormulaC17H20FNO5S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name(3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FNO5S/c18-13-3-1-11(2-4-13)14-9-19(10-15(14)17(21)22)16(20)12-5-7-25(23,24)8-6-12/h1-4,12,14-15H,5-10H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyYXDOHJURXHKCOG-LSDHHAIUSA-N
XLogP1.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70760098) is (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YXDOHJURXHKCOG-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20FNO5S/c18-13-3-1-11(2-4-13)14-9-19(10-15(14)17(21)22)16(20)12-5-7-25(23,24)8-6-12/h1-4,12,14-15H,5-10H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 369.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1,1-dioxothiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70760098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).