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

C12H17NO5 — CID 10879681

IUPAC[(2S,3S,4R)-4-acetyloxy-1-methyl-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)N1C
InChIInChI=1S/C12H17NO5/c1-5-6-9-10(17-7(2)14)11(18-8(3)15)12(16)13(9)4/h5,9-11H,1,6H2,2-4H3/t9-,10-,11+/m0/s1
InChIKeyHHOBOGYXYUKXKO-GARJFASQSA-N
MW255.27 g/mol
LogP0.27
Rot. Bonds4

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

[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate (PubChem CID 10879681) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
PubChem CID10879681
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name[(2S,3S,4R)-4-acetyloxy-1-methyl-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)N1C
InChIInChI=1S/C12H17NO5/c1-5-6-9-10(17-7(2)14)11(18-8(3)15)12(16)13(9)4/h5,9-11H,1,6H2,2-4H3/t9-,10-,11+/m0/s1
InChIKeyHHOBOGYXYUKXKO-GARJFASQSA-N
XLogP0.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.27
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,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 102012893
[(2R,3S)-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
CID 101115559
methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 11391500
[(3R,4R)-4-acetyloxy-1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 11507170
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
2-(3-amino-2-oxo-4-prop-2-enylazetidin-1-yl)-3-methylbut-2-enoic acid
CID 57254553
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
CID 139646465
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate (CID 10879681) is [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-acetyloxy-1-methyl-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)N1C.
What is the InChIKey of [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
The InChIKey is HHOBOGYXYUKXKO-GARJFASQSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-6-9-10(17-7(2)14)11(18-8(3)15)12(16)13(9)4/h5,9-11H,1,6H2,2-4H3/t9-,10-,11+/m0/s1.
What are the key properties of [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate?
[(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate has a molecular weight of 255.27 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-acetyloxy-1-methyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 10879681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).