[(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate

C14H19NO5 — CID 11254526

IUPAC[(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
SMILESC=CCC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CC=C
InChIInChI=1S/C14H19NO5/c1-5-7-11-12(19-9(3)16)13(20-10(4)17)14(18)15(11)8-6-2/h5-6,11-13H,1-2,7-8H2,3-4H3/t11?,12-,13+/m0/s1
InChIKeyRVHOHYXORAFGRG-LWNNLKQOSA-N
MW281.31 g/mol
LogP0.82
Rot. Bonds6

About [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate

[(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate (PubChem CID 11254526) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
PubChem CID11254526
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate
SMILESC=CCC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CC=C
InChIInChI=1S/C14H19NO5/c1-5-7-11-12(19-9(3)16)13(20-10(4)17)14(18)15(11)8-6-2/h5-6,11-13H,1-2,7-8H2,3-4H3/t11?,12-,13+/m0/s1
InChIKeyRVHOHYXORAFGRG-LWNNLKQOSA-N
XLogP0.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate (CID 11254526) is [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate is C=CCC1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CC=C.
What is the InChIKey of [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate?
The InChIKey is RVHOHYXORAFGRG-LWNNLKQOSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-7-11-12(19-9(3)16)13(20-10(4)17)14(18)15(11)8-6-2/h5-6,11-13H,1-2,7-8H2,3-4H3/t11?,12-,13+/m0/s1.
What are the key properties of [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate?
[(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate has a molecular weight of 281.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-acetyloxy-5-oxo-1,2-bis(prop-2-enyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 11254526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).