[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate

C18H21NO5 — CID 102012893

IUPAC[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
SMILESC=CC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21NO5/c1-4-8-15-16(23-12(2)20)17(24-13(3)21)18(22)19(15)11-14-9-6-5-7-10-14/h4-7,9-10,15-17H,1,8,11H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyIJHADWUALQRBFV-ZACQAIPSSA-N
MW331.37 g/mol
LogP1.84
Rot. Bonds6

About [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate

[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate (PubChem CID 102012893) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
PubChem CID102012893
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
SMILESC=CC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21NO5/c1-4-8-15-16(23-12(2)20)17(24-13(3)21)18(22)19(15)11-14-9-6-5-7-10-14/h4-7,9-10,15-17H,1,8,11H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyIJHADWUALQRBFV-ZACQAIPSSA-N
XLogP1.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 10879681
(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
1-benzyl-5-prop-2-enylimidazolidin-2-one
CID 13351723
[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 11202176
(3R,4S,5R)-1-benzyl-5-ethenyl-3,4-dihydroxypyrrolidin-2-one
CID 10036959
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
(6R)-1-benzyl-6-prop-2-enylpiperidin-2-one
CID 102262811
[(2R,3S)-2-(2-bromophenyl)-4-oxo-1-prop-2-enylazetidin-3-yl] acetate
CID 15282392
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate (CID 102012893) is [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate is C=CC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
The InChIKey is IJHADWUALQRBFV-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-8-15-16(23-12(2)20)17(24-13(3)21)18(22)19(15)11-14-9-6-5-7-10-14/h4-7,9-10,15-17H,1,8,11H2,2-3H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate has a molecular weight of 331.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 102012893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).