1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone

C16H21NO2S2 — CID 124742146

IUPAC1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1SCCS1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C16H21NO2S2/c18-14(12-5-2-1-3-6-12)11-13-7-4-8-17(13)15(19)16-20-9-10-21-16/h1-3,5-6,13-14,16,18H,4,7-11H2/t13-,14-/m1/s1
InChIKeyXEZRVGFDJPRJFD-ZIAGYGMSSA-N
MW323.48 g/mol
LogP2.91
Rot. Bonds4

About 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone

1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone (PubChem CID 124742146) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
PubChem CID124742146
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1SCCS1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C16H21NO2S2/c18-14(12-5-2-1-3-6-12)11-13-7-4-8-17(13)15(19)16-20-9-10-21-16/h1-3,5-6,13-14,16,18H,4,7-11H2/t13-,14-/m1/s1
InChIKeyXEZRVGFDJPRJFD-ZIAGYGMSSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-difluorocyclohexyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 124880408
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-[(4R)-1,3-thiazolidin-4-yl]methanone
CID 124569065
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 111472238
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
(4R)-1-ethyl-4-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 100859107
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428

Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone (CID 124742146) is 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone is O=C(C1SCCS1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1.
What is the InChIKey of 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
The InChIKey is XEZRVGFDJPRJFD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO2S2/c18-14(12-5-2-1-3-6-12)11-13-7-4-8-17(13)15(19)16-20-9-10-21-16/h1-3,5-6,13-14,16,18H,4,7-11H2/t13-,14-/m1/s1.
What are the key properties of 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone?
1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone has a molecular weight of 323.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124742146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).