[(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate

C20H21NO5 — CID 58679502

IUPAC[(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)C(O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-13(22)26-12-21-17(18(23)15-10-6-3-7-11-15)16(19(24)20(21)25)14-8-4-2-5-9-14/h2-11,16-19,23-24H,12H2,1H3/t16-,17-,18+,19?/m1/s1
InChIKeyGDTNIZYBWSTSFJ-KAKFPZCNSA-N
MW355.39 g/mol
LogP1.60
Rot. Bonds5

About [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate

[(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate (PubChem CID 58679502) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate
PubChem CID58679502
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate
SMILESCC(=O)OCN1C(=O)C(O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-13(22)26-12-21-17(18(23)15-10-6-3-7-11-15)16(19(24)20(21)25)14-8-4-2-5-9-14/h2-11,16-19,23-24H,12H2,1H3/t16-,17-,18+,19?/m1/s1
InChIKeyGDTNIZYBWSTSFJ-KAKFPZCNSA-N
XLogP1.60
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(+/-)-Clausenamide
CID 5315946
7-[(R)-2-((E)-3-Biphenyl-3-yl-3-hydroxy-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44290312
(4R,5R)-5-[(S)-Hydroxy-(3-trifluoromethyl-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397898
(4R,5R)-5-((S)-Biphenyl-3-yl-hydroxy-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397951
(4S,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy-(3-phenylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 73354020
(+)Clausenamide
CID 128412
L-Clausenamide
CID 9904294
(-)-Cis-Clausenamide
CID 10125525
(+)-Epi-Neoclausenamide
CID 10149518
(+)Neoclausenamide
CID 10149519
(-)-Epi-Clausenamide
CID 10149520
(+)Cis-Clausenamide
CID 10171735

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate?
The IUPAC name of [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate (CID 58679502) is [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate is CC(=O)OCN1C(=O)C(O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate?
The InChIKey is GDTNIZYBWSTSFJ-KAKFPZCNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(22)26-12-21-17(18(23)15-10-6-3-7-11-15)16(19(24)20(21)25)14-8-4-2-5-9-14/h2-11,16-19,23-24H,12H2,1H3/t16-,17-,18+,19?/m1/s1.
What are the key properties of [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate?
[(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate has a molecular weight of 355.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-hydroxy-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3-phenylpyrrolidin-1-yl]methyl acetate is sourced from PubChem (CID 58679502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).