[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate

C22H23NO7 — CID 11668768

IUPAC[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@@](O)(COC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C22H23NO7/c1-15(24)30-14-21(27)19(29-13-16-9-5-3-6-10-16)22(28-2,23-20(21)26)18(25)17-11-7-4-8-12-17/h3-12,19,27H,13-14H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1
InChIKeyWNXGWOXIJCXHHS-CEAUUGKZSA-N
MW413.43 g/mol
LogP1.22
Rot. Bonds8

About [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate

[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate (PubChem CID 11668768) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
PubChem CID11668768
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
SMILESCO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@@](O)(COC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C22H23NO7/c1-15(24)30-14-21(27)19(29-13-16-9-5-3-6-10-16)22(28-2,23-20(21)26)18(25)17-11-7-4-8-12-17/h3-12,19,27H,13-14H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1
InChIKeyWNXGWOXIJCXHHS-CEAUUGKZSA-N
XLogP1.22
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate with MolForge

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Related Compounds

Pseurotin A
CID 9845622
Pseurotin
CID 16196972
Synerazol
CID 11165858
pseurotin F2
CID 11339056
8-benzoyl-2-[(E)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 5477694
8-benzoyl-2-[(Z)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 5825193
10-deoxypseurotin A
CID 44564636
14-Norpseurotin A
CID 24900163
Pseurotin G
CID 137655264
11-O-Methylpseurotin A
CID 23656807
Pseurotin E
CID 21603233
Pseurotin A2
CID 51002918

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate (CID 11668768) is [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate is CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@@](O)(COC(C)=O)C1OCc1ccccc1.
What is the InChIKey of [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
The InChIKey is WNXGWOXIJCXHHS-CEAUUGKZSA-N. The full InChI is InChI=1S/C22H23NO7/c1-15(24)30-14-21(27)19(29-13-16-9-5-3-6-10-16)22(28-2,23-20(21)26)18(25)17-11-7-4-8-12-17/h3-12,19,27H,13-14H2,1-2H3,(H,23,26)/t19?,21-,22-/m1/s1.
What are the key properties of [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate?
[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate has a molecular weight of 413.43 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 11668768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).