[3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate

C14H21NO8 — CID 143982377

IUPAC[3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)CNCC1(COC(C)=O)OC(C)=O
InChIInChI=1S/C14H21NO8/c1-9(16)20-7-13(22-11(3)18)5-15-6-14(13,23-12(4)19)8-21-10(2)17/h15H,5-8H2,1-4H3
InChIKeyUYMFCHJGHHJOFJ-UHFFFAOYSA-N
MW331.32 g/mol
LogP-0.68
Rot. Bonds6

About [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate

[3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate (PubChem CID 143982377) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate
PubChem CID143982377
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name[3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OCC1(OC(C)=O)CNCC1(COC(C)=O)OC(C)=O
InChIInChI=1S/C14H21NO8/c1-9(16)20-7-13(22-11(3)18)5-15-6-14(13,23-12(4)19)8-21-10(2)17/h15H,5-8H2,1-4H3
InChIKeyUYMFCHJGHHJOFJ-UHFFFAOYSA-N
XLogP-0.68
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
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 [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate (CID 143982377) is [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate is CC(=O)OCC1(OC(C)=O)CNCC1(COC(C)=O)OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate?
The InChIKey is UYMFCHJGHHJOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO8/c1-9(16)20-7-13(22-11(3)18)5-15-6-14(13,23-12(4)19)8-21-10(2)17/h15H,5-8H2,1-4H3.
What are the key properties of [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate?
[3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate has a molecular weight of 331.32 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-4-(acetyloxymethyl)pyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 143982377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).