[(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate

C15H21NO9 — CID 153056184

IUPAC[(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)N1C(C)=O
InChIInChI=1S/C15H21NO9/c1-7(17)16-12(6-22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(16)25-11(5)21/h12-15H,6H2,1-5H3/t12-,13-,14-,15?/m0/s1
InChIKeyVINSAAVWXCSDBC-LOKSQKBWSA-N
MW359.33 g/mol
LogP-0.47
Rot. Bonds5

About [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate

[(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate (PubChem CID 153056184) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate
PubChem CID153056184
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name[(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)N1C(C)=O
InChIInChI=1S/C15H21NO9/c1-7(17)16-12(6-22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(16)25-11(5)21/h12-15H,6H2,1-5H3/t12-,13-,14-,15?/m0/s1
InChIKeyVINSAAVWXCSDBC-LOKSQKBWSA-N
XLogP-0.47
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate (CID 153056184) is [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)N1C(C)=O.
What is the InChIKey of [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate?
The InChIKey is VINSAAVWXCSDBC-LOKSQKBWSA-N. The full InChI is InChI=1S/C15H21NO9/c1-7(17)16-12(6-22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(16)25-11(5)21/h12-15H,6H2,1-5H3/t12-,13-,14-,15?/m0/s1.
What are the key properties of [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate?
[(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate has a molecular weight of 359.33 g/mol, XLogP of -0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-1-acetyl-3,4,5-triacetyloxypyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 153056184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).