5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid

C14H17NO5S — CID 117496210

IUPAC5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccccc2S(=O)(=O)C2COC2)C1
InChIInChI=1S/C14H17NO5S/c16-14(17)9-5-12(15-6-9)11-3-1-2-4-13(11)21(18,19)10-7-20-8-10/h1-4,9-10,12,15H,5-8H2,(H,16,17)
InChIKeyVYAOFWRALWDIEI-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.59
Rot. Bonds4

About 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid

5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117496210) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117496210
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccccc2S(=O)(=O)C2COC2)C1
InChIInChI=1S/C14H17NO5S/c16-14(17)9-5-12(15-6-9)11-3-1-2-4-13(11)21(18,19)10-7-20-8-10/h1-4,9-10,12,15H,5-8H2,(H,16,17)
InChIKeyVYAOFWRALWDIEI-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(oxetan-3-ylsulfonyl)phenyl]piperidine
CID 117451635
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117405342
2-(oxetan-3-ylsulfonyl)phenol
CID 84680337
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
CID 115006629
5-[2-[1-(methoxymethyl)cyclopropyl]phenyl]pyrrolidine-3-carboxylic acid
CID 117117011
5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
CID 117336090
5-[2-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117467672

Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117496210) is 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccccc2S(=O)(=O)C2COC2)C1.
What is the InChIKey of 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VYAOFWRALWDIEI-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)21(18,19)10-7-20-8-10/h1-4,9-10,12,15H,5-8H2,(H,16,17).
What are the key properties of 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117496210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).