4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid

C16H23NO3S — CID 123118870

IUPAC4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
SMILESO=C(O)C(CCc1ccccc1)S(=O)CCN1CCCC1
InChIInChI=1S/C16H23NO3S/c18-16(19)15(9-8-14-6-2-1-3-7-14)21(20)13-12-17-10-4-5-11-17/h1-3,6-7,15H,4-5,8-13H2,(H,18,19)
InChIKeyGBIIKDJPCGTFEL-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.92
Rot. Bonds8

About 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid

4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid (PubChem CID 123118870) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
PubChem CID123118870
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
SMILESO=C(O)C(CCc1ccccc1)S(=O)CCN1CCCC1
InChIInChI=1S/C16H23NO3S/c18-16(19)15(9-8-14-6-2-1-3-7-14)21(20)13-12-17-10-4-5-11-17/h1-3,6-7,15H,4-5,8-13H2,(H,18,19)
InChIKeyGBIIKDJPCGTFEL-UHFFFAOYSA-N
XLogP1.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
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2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123119726
1-(2-benzhydrylsulfinylethyl)piperidine
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4-phenyl-1-piperidin-1-ylbutan-2-ol
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4-phenyl-2-propan-2-ylsulfinylbutanoic acid
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4-phenyl-1-pyrrolidin-1-ylbutan-2-amine
CID 114929475
1-(azocan-1-yl)-4-phenylbutan-2-amine
CID 114929504
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
CID 3053263
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
The IUPAC name of 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid (CID 123118870) is 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid.
What is the SMILES notation for 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
The canonical SMILES for 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid is O=C(O)C(CCc1ccccc1)S(=O)CCN1CCCC1.
What is the InChIKey of 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
The InChIKey is GBIIKDJPCGTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-16(19)15(9-8-14-6-2-1-3-7-14)21(20)13-12-17-10-4-5-11-17/h1-3,6-7,15H,4-5,8-13H2,(H,18,19).
What are the key properties of 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid?
4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid is sourced from PubChem (CID 123118870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).