[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate

C14H21NO7 — CID 10495533

IUPAC[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]([C@H]2[C@H](OC(C)=O)CCN2C(C)=O)[C@@H]1O
InChIInChI=1S/C14H21NO7/c1-7(16)15-5-4-10(21-8(2)17)12(15)14-13(19)11(6-20-14)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11+,12-,13-,14-/m1/s1
InChIKeyIKAAXTXNLKQULM-XVIXHAIJSA-N
MW315.32 g/mol
LogP-0.77
Rot. Bonds3

About [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate

[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate (PubChem CID 10495533) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
PubChem CID10495533
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]([C@H]2[C@H](OC(C)=O)CCN2C(C)=O)[C@@H]1O
InChIInChI=1S/C14H21NO7/c1-7(16)15-5-4-10(21-8(2)17)12(15)14-13(19)11(6-20-14)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11+,12-,13-,14-/m1/s1
InChIKeyIKAAXTXNLKQULM-XVIXHAIJSA-N
XLogP-0.77
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate
CID 10356016
3-Propan-2-yl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753594
1-[(6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]ethanone
CID 57792788
1-[(6S,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]ethanone
CID 57792832
3-Hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 67440932
(3R,3aR,6S,6aS)-6-ethoxy-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylic acid
CID 141447931
4-Hydroxy-3-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)-1,3-oxazolidin-2-one
CID 146289976
1-[(1S,2R,6S,7R,10R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
CID 174153712
1-[(1R,2R,6S,7R,9R)-7-ethyl-10-hydroxy-4,4-dimethyl-3,5,8-trioxa-12-azatricyclo[7.3.0.02,6]dodecan-12-yl]ethanone
CID 174153872
[3-acetyl-6-(1,2-dihydroxyethyl)-3a,4,6,6a-tetrahydro-2H-furo[3,4-d][1,3]oxazol-4-yl] acetate
CID 314756
[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 10575900
[(1R)-1-[(2S,3S,4S)-1-acetyl-3,4,5-trihydroxypyrrolidin-2-yl]ethyl] acetate
CID 10729148

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate (CID 10495533) is [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CO[C@H]([C@H]2[C@H](OC(C)=O)CCN2C(C)=O)[C@@H]1O.
What is the InChIKey of [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
The InChIKey is IKAAXTXNLKQULM-XVIXHAIJSA-N. The full InChI is InChI=1S/C14H21NO7/c1-7(16)15-5-4-10(21-8(2)17)12(15)14-13(19)11(6-20-14)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
[(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate has a molecular weight of 315.32 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-acetyl-2-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 10495533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).