[(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate

C16H23NO9 — CID 10523373

IUPAC[(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](C)OC(C)=O)N1C(C)=O
InChIInChI=1S/C16H23NO9/c1-7(23-9(3)19)13-14(24-10(4)20)15(25-11(5)21)16(26-12(6)22)17(13)8(2)18/h7,13-16H,1-6H3/t7-,13-,14+,15+,16?/m1/s1
InChIKeyZETCLFIWOUTCIK-TXXFHDGTSA-N
MW373.36 g/mol
LogP-0.08
Rot. Bonds5

About [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate

[(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate (PubChem CID 10523373) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate
PubChem CID10523373
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name[(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](C)OC(C)=O)N1C(C)=O
InChIInChI=1S/C16H23NO9/c1-7(23-9(3)19)13-14(24-10(4)20)15(25-11(5)21)16(26-12(6)22)17(13)8(2)18/h7,13-16H,1-6H3/t7-,13-,14+,15+,16?/m1/s1
InChIKeyZETCLFIWOUTCIK-TXXFHDGTSA-N
XLogP-0.08
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.08
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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Related Compounds

[(2R,3R,4R,5R)-1-acetyl-3,4,5-triacetyloxypiperidin-2-yl]methyl acetate
CID 53386496
[(2R,3R,4R,5S)-1-acetyl-3,4,5-triacetyloxypiperidin-2-yl]methyl acetate
CID 102178557
[2H]Glucitolamine hexaacetate
CID 538248
Acetamide, N-(acetyloxy)-N-(2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)-
CID 90476770
Acetamide, N-(acetyloxy)-N-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-
CID 90476772
Acetamide, N-(acetyloxy)-N-(2,3,5,6-tetra-O-acetyl-beta-D-galactofuranosyl)-
CID 129560834
Acetamide, N-(acetyloxy)-N-(2,3,5,6-tetra-O-acetyl-beta-D-glucofuranosyl)-
CID 129560835
[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-3,4,5-triacetyloxy-1-deuterio-6-methoxyhexyl] acetate
CID 176071570
1,5-di-O-acetyl-2-deoxy-2-(N-methylacetamido)-3,4,6-tri-O-methyl galactitol
CID 14019723
[(2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535600
1,3,5-tri-O-acetyl-2-deoxy-2-(N-methylacetamido)-4,6-di-O-methyl galactitol
CID 129798338
[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
CID 170851480

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate (CID 10523373) is [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](C)OC(C)=O)N1C(C)=O.
What is the InChIKey of [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate?
The InChIKey is ZETCLFIWOUTCIK-TXXFHDGTSA-N. The full InChI is InChI=1S/C16H23NO9/c1-7(23-9(3)19)13-14(24-10(4)20)15(25-11(5)21)16(26-12(6)22)17(13)8(2)18/h7,13-16H,1-6H3/t7-,13-,14+,15+,16?/m1/s1.
What are the key properties of [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate has a molecular weight of 373.36 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-1-acetyl-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 10523373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).