5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid

C14H17NO5S — CID 117496211

IUPAC5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccccc2OC2CS(=O)(=O)C2)C1
InChIInChI=1S/C14H17NO5S/c16-14(17)9-5-12(15-6-9)11-3-1-2-4-13(11)20-10-7-21(18,19)8-10/h1-4,9-10,12,15H,5-8H2,(H,16,17)
InChIKeySJPAFAQSTJXYDP-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.60
Rot. Bonds4

About 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid

5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117496211) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117496211
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccccc2OC2CS(=O)(=O)C2)C1
InChIInChI=1S/C14H17NO5S/c16-14(17)9-5-12(15-6-9)11-3-1-2-4-13(11)20-10-7-21(18,19)8-10/h1-4,9-10,12,15H,5-8H2,(H,16,17)
InChIKeySJPAFAQSTJXYDP-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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Related Compounds

5-[2-(1-methylazetidin-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
CID 117442644
5-[3-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid
CID 117496212
5-[2-(cyclopropylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117407354
5-(2-cyclobutyloxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117440422
5-(5-chloro-2-cyclobutyloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117476462
5-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117405342
5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117467672
2-(1,1-dioxothietan-3-yl)oxyphenol
CID 84680339
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-[2-[1-(methoxymethyl)cyclopropyl]phenyl]pyrrolidine-3-carboxylic acid
CID 117117011
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid (CID 117496211) is 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccccc2OC2CS(=O)(=O)C2)C1.
What is the InChIKey of 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SJPAFAQSTJXYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-14(17)9-5-12(15-6-9)11-3-1-2-4-13(11)20-10-7-21(18,19)8-10/h1-4,9-10,12,15H,5-8H2,(H,16,17).
What are the key properties of 5-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid?
5-[2-(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-[2-(1,1-dioxothietan-3-yl)oxyphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117496211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).