[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate

C15H17NO6 — CID 14976991

IUPAC[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)C(O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H17NO6/c1-9(17)21-12-13(22-10(2)18)15(20)16(14(12)19)8-11-6-4-3-5-7-11/h3-7,12-14,19H,8H2,1-2H3/t12-,13+,14?/m1/s1
InChIKeyWVWIKWDVMZNYNW-AMIUJLCOSA-N
MW307.30 g/mol
LogP0.21
Rot. Bonds4

About [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate

[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate (PubChem CID 14976991) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
PubChem CID14976991
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)C(O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H17NO6/c1-9(17)21-12-13(22-10(2)18)15(20)16(14(12)19)8-11-6-4-3-5-7-11/h3-7,12-14,19H,8H2,1-2H3/t12-,13+,14?/m1/s1
InChIKeyWVWIKWDVMZNYNW-AMIUJLCOSA-N
XLogP0.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 519682
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 23643104
(3R)-1-benzyl-3,4-dihydroxy-pyrrolidine-2,5-dione
CID 353976
(3R,4S)-1-Benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729942
(3aS,4R,6aR)-5-benzyl-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331635
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331637
methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10333706
(3S,4S)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729944
[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 1512523
[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 10935626
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate (CID 14976991) is [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)C(O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is WVWIKWDVMZNYNW-AMIUJLCOSA-N. The full InChI is InChI=1S/C15H17NO6/c1-9(17)21-12-13(22-10(2)18)15(20)16(14(12)19)8-11-6-4-3-5-7-11/h3-7,12-14,19H,8H2,1-2H3/t12-,13+,14?/m1/s1.
What are the key properties of [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate?
[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 307.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 14976991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).