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

C15H17NO5 — CID 10637302

IUPAC[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C15H17NO5/c1-10(17)20-13-8-14(19)16(15(13)21-11(2)18)9-12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3/t13-,15-/m0/s1
InChIKeyXPFXNHRDXARQRN-ZFWWWQNUSA-N
MW291.30 g/mol
LogP1.24
Rot. Bonds4

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

[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate (PubChem CID 10637302) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
PubChem CID10637302
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C15H17NO5/c1-10(17)20-13-8-14(19)16(15(13)21-11(2)18)9-12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3/t13-,15-/m0/s1
InChIKeyXPFXNHRDXARQRN-ZFWWWQNUSA-N
XLogP1.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182
1-benzyl-4-phenylazetidin-2-one;ethane
CID 91301101

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate (CID 10637302) is [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is XPFXNHRDXARQRN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(17)20-13-8-14(19)16(15(13)21-11(2)18)9-12-6-4-3-5-7-12/h3-7,13,15H,8-9H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 291.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 10637302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).