(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid

C19H21NO2S — CID 100554006

IUPAC(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1Sc1ccccc1)N1CCCC1
InChIInChI=1S/C19H21NO2S/c21-19(22)17(20-12-6-7-13-20)14-15-8-4-5-11-18(15)23-16-9-2-1-3-10-16/h1-5,8-11,17H,6-7,12-14H2,(H,21,22)/t17-/m1/s1
InChIKeyDWTYDGKLZQAYLF-QGZVFWFLSA-N
MW327.45 g/mol
LogP3.93
Rot. Bonds6

About (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid

(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 100554006) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID100554006
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1Sc1ccccc1)N1CCCC1
InChIInChI=1S/C19H21NO2S/c21-19(22)17(20-12-6-7-13-20)14-15-8-4-5-11-18(15)23-16-9-2-1-3-10-16/h1-5,8-11,17H,6-7,12-14H2,(H,21,22)/t17-/m1/s1
InChIKeyDWTYDGKLZQAYLF-QGZVFWFLSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2-phenylsulfanylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100554036
(2S)-2-(4-phenylpiperazin-1-yl)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100554100
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
3-(2-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 82088132
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82086532
3-(2-fluorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241481
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 100554006) is (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1Sc1ccccc1)N1CCCC1.
What is the InChIKey of (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is DWTYDGKLZQAYLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NO2S/c21-19(22)17(20-12-6-7-13-20)14-15-8-4-5-11-18(15)23-16-9-2-1-3-10-16/h1-5,8-11,17H,6-7,12-14H2,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 327.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 100554006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).