5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid

C14H17NO5S — CID 117496212

IUPAC5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc(OC3CS(=O)(=O)C3)c2)C1
InChIInChI=1S/C14H17NO5S/c16-14(17)10-5-13(15-6-10)9-2-1-3-11(4-9)20-12-7-21(18,19)8-12/h1-4,10,12-13,15H,5-8H2,(H,16,17)
InChIKeyVSPUZWARTHZYDZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.60
Rot. Bonds4

About 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid

5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117496212) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117496212
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc(OC3CS(=O)(=O)C3)c2)C1
InChIInChI=1S/C14H17NO5S/c16-14(17)10-5-13(15-6-10)9-2-1-3-11(4-9)20-12-7-21(18,19)8-12/h1-4,10,12-13,15H,5-8H2,(H,16,17)
InChIKeyVSPUZWARTHZYDZ-UHFFFAOYSA-N
XLogP0.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid (CID 117496212) is 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cccc(OC3CS(=O)(=O)C3)c2)C1.
What is the InChIKey of 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VSPUZWARTHZYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-14(17)10-5-13(15-6-10)9-2-1-3-11(4-9)20-12-7-21(18,19)8-12/h1-4,10,12-13,15H,5-8H2,(H,16,17).
What are the key properties of 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117496212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).