[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate

C14H19NO5 — CID 11300502

IUPAC[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate
SMILESC=CCC(=O)N1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C=C
InChIInChI=1S/C14H19NO5/c1-5-7-13(18)15-8-12(19-9(3)16)14(11(15)6-2)20-10(4)17/h5-6,11-12,14H,1-2,7-8H2,3-4H3/t11-,12-,14-/m0/s1
InChIKeyYUUHNNZRXIIPSU-OBJOEFQTSA-N
MW281.31 g/mol
LogP0.82
Rot. Bonds5

About [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate

[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate (PubChem CID 11300502) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate
PubChem CID11300502
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate
SMILESC=CCC(=O)N1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C=C
InChIInChI=1S/C14H19NO5/c1-5-7-13(18)15-8-12(19-9(3)16)14(11(15)6-2)20-10(4)17/h5-6,11-12,14H,1-2,7-8H2,3-4H3/t11-,12-,14-/m0/s1
InChIKeyYUUHNNZRXIIPSU-OBJOEFQTSA-N
XLogP0.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate (CID 11300502) is [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate is C=CCC(=O)N1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C=C.
What is the InChIKey of [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate?
The InChIKey is YUUHNNZRXIIPSU-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-7-13(18)15-8-12(19-9(3)16)14(11(15)6-2)20-10(4)17/h5-6,11-12,14H,1-2,7-8H2,3-4H3/t11-,12-,14-/m0/s1.
What are the key properties of [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate?
[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate has a molecular weight of 281.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 11300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).