(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate

C16H17NO6 — CID 129177137

IUPAC(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
SMILESCC(=O)O[C@@H](C)[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C16H17NO6/c1-10(22-11(2)18)15(12-6-4-3-5-7-12)16(21)23-17-13(19)8-9-14(17)20/h3-7,10,15H,8-9H2,1-2H3/t10-,15-/m0/s1
InChIKeyKOULSOVCGGTAIU-BONVTDFDSA-N
MW319.31 g/mol
LogP1.33
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate

(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate (PubChem CID 129177137) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
PubChem CID129177137
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
SMILESCC(=O)O[C@@H](C)[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C16H17NO6/c1-10(22-11(2)18)15(12-6-4-3-5-7-12)16(21)23-17-13(19)8-9-14(17)20/h3-7,10,15H,8-9H2,1-2H3/t10-,15-/m0/s1
InChIKeyKOULSOVCGGTAIU-BONVTDFDSA-N
XLogP1.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate (CID 129177137) is (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate is CC(=O)O[C@@H](C)[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate?
The InChIKey is KOULSOVCGGTAIU-BONVTDFDSA-N. The full InChI is InChI=1S/C16H17NO6/c1-10(22-11(2)18)15(12-6-4-3-5-7-12)16(21)23-17-13(19)8-9-14(17)20/h3-7,10,15H,8-9H2,1-2H3/t10-,15-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate?
(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate has a molecular weight of 319.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate is sourced from PubChem (CID 129177137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).