(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one

C22H23FN2O2S — CID 51648628

IUPAC(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one
SMILESO=C1N[C@H](C(=O)N2CCC[C@@H]2c2ccccc2)CS[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c23-17-10-8-15(9-11-17)13-20-21(26)24-18(14-28-20)22(27)25-12-4-7-19(25)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H,24,26)/t18-,19+,20+/m0/s1
InChIKeyRAVKSDMEILUGBP-XUVXKRRUSA-N
MW398.50 g/mol
LogP3.33
Rot. Bonds4

About (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one

(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one (PubChem CID 51648628) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one.

Molecular Properties

Compound Name(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one
PubChem CID51648628
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one
SMILESO=C1N[C@H](C(=O)N2CCC[C@@H]2c2ccccc2)CS[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c23-17-10-8-15(9-11-17)13-20-21(26)24-18(14-28-20)22(27)25-12-4-7-19(25)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H,24,26)/t18-,19+,20+/m0/s1
InChIKeyRAVKSDMEILUGBP-XUVXKRRUSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
6-[(4-fluorophenyl)methyl]-5-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]thiomorpholine-3-carboxamide
CID 24653877
(3R,6R)-N-(2-ethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 51933184
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 41456048
(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002024
N-(2,3-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 24621420
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
(2R,5R)-5-(4-cyclopentyloxypiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 99792821
5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
CID 119372916
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
(2R,5S)-5-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one
CID 97029521
4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 78982970

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one?
The IUPAC name of (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one (CID 51648628) is (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one.
What is the SMILES notation for (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one?
The canonical SMILES for (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one is O=C1N[C@H](C(=O)N2CCC[C@@H]2c2ccccc2)CS[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one?
The InChIKey is RAVKSDMEILUGBP-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c23-17-10-8-15(9-11-17)13-20-21(26)24-18(14-28-20)22(27)25-12-4-7-19(25)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H,24,26)/t18-,19+,20+/m0/s1.
What are the key properties of (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one?
(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one has a molecular weight of 398.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one is sourced from PubChem (CID 51648628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).