methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate

C15H19Br2NO4 — CID 71658168

IUPACmethyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@]1(O)c2cc(Br)c(Br)n2[C@H](CC(C)C)[C@H]1C(C)=O
InChIInChI=1S/C15H19Br2NO4/c1-7(2)5-10-12(8(3)19)15(21,14(20)22-4)11-6-9(16)13(17)18(10)11/h6-7,10,12,21H,5H2,1-4H3/t10-,12-,15+/m1/s1
InChIKeyLOKXOZKUZHOZLA-HCKVZZMMSA-N
MW437.13 g/mol
LogP3.18
Rot. Bonds4

About methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate

methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate (PubChem CID 71658168) has the molecular formula C15H19Br2NO4 and a molecular weight of 437.13 g/mol. Its IUPAC name is methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate
PubChem CID71658168
Molecular FormulaC15H19Br2NO4
Molecular Weight437.13 g/mol
Exact Mass434.97
IUPAC Namemethyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@]1(O)c2cc(Br)c(Br)n2[C@H](CC(C)C)[C@H]1C(C)=O
InChIInChI=1S/C15H19Br2NO4/c1-7(2)5-10-12(8(3)19)15(21,14(20)22-4)11-6-9(16)13(17)18(10)11/h6-7,10,12,21H,5H2,1-4H3/t10-,12-,15+/m1/s1
InChIKeyLOKXOZKUZHOZLA-HCKVZZMMSA-N
XLogP3.18
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate?
The IUPAC name of methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate (CID 71658168) is methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate is COC(=O)[C@]1(O)c2cc(Br)c(Br)n2[C@H](CC(C)C)[C@H]1C(C)=O.
What is the InChIKey of methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate?
The InChIKey is LOKXOZKUZHOZLA-HCKVZZMMSA-N. The full InChI is InChI=1S/C15H19Br2NO4/c1-7(2)5-10-12(8(3)19)15(21,14(20)22-4)11-6-9(16)13(17)18(10)11/h6-7,10,12,21H,5H2,1-4H3/t10-,12-,15+/m1/s1.
What are the key properties of methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate?
methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate has a molecular weight of 437.13 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R)-2-acetyl-5,6-dibromo-1-hydroxy-3-(2-methylpropyl)-2,3-dihydropyrrolizine-1-carboxylate is sourced from PubChem (CID 71658168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).