[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate

C17H19NO5 — CID 11638279

IUPAC[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN(C(=O)/C=C/c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m0/s1
InChIKeyBLUFKOASZPTGNZ-FHQWLQQXSA-N
MW317.34 g/mol
LogP1.41
Rot. Bonds4

About [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate

[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate (PubChem CID 11638279) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate
PubChem CID11638279
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN(C(=O)/C=C/c2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m0/s1
InChIKeyBLUFKOASZPTGNZ-FHQWLQQXSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate (CID 11638279) is [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CN(C(=O)/C=C/c2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate?
The InChIKey is BLUFKOASZPTGNZ-FHQWLQQXSA-N. The full InChI is InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate?
[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate has a molecular weight of 317.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 11638279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).