[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate

C12H17NO4 — CID 163057793

IUPAC[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyWIDNPNFLUCYNMB-VXGBXAGGSA-N
MW239.27 g/mol
LogP0.50
Rot. Bonds3

About [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate

[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate (PubChem CID 163057793) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate.

Molecular Properties

Compound Name[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate
PubChem CID163057793
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyWIDNPNFLUCYNMB-VXGBXAGGSA-N
XLogP0.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate?
The IUPAC name of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate (CID 163057793) is [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate.
What is the SMILES notation for [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate?
The canonical SMILES for [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate is CC(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate?
The InChIKey is WIDNPNFLUCYNMB-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate?
[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate has a molecular weight of 239.27 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate is sourced from PubChem (CID 163057793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).