[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate

C20H25N3O5 — CID 162925630

IUPAC[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
SMILESCN1[C@@H]2C[C@@H](OC(=O)c3cccn3C)C[C@H]1[C@@H](OC(=O)c1cccn1C)[C@H]2O
InChIInChI=1S/C20H25N3O5/c1-21-8-4-6-13(21)19(25)27-12-10-15-17(24)18(16(11-12)23(15)3)28-20(26)14-7-5-9-22(14)2/h4-9,12,15-18,24H,10-11H2,1-3H3/t12-,15-,16+,17+,18-/m1/s1
InChIKeyWIKSORYWEPWYTL-UWLPGLTFSA-N
MW387.44 g/mol
LogP0.95
Rot. Bonds4

About [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate

[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 162925630) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
PubChem CID162925630
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
SMILESCN1[C@@H]2C[C@@H](OC(=O)c3cccn3C)C[C@H]1[C@@H](OC(=O)c1cccn1C)[C@H]2O
InChIInChI=1S/C20H25N3O5/c1-21-8-4-6-13(21)19(25)27-12-10-15-17(24)18(16(11-12)23(15)3)28-20(26)14-7-5-9-22(14)2/h4-9,12,15-18,24H,10-11H2,1-3H3/t12-,15-,16+,17+,18-/m1/s1
InChIKeyWIKSORYWEPWYTL-UWLPGLTFSA-N
XLogP0.95
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-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 [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate (CID 162925630) is [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate is CN1[C@@H]2C[C@@H](OC(=O)c3cccn3C)C[C@H]1[C@@H](OC(=O)c1cccn1C)[C@H]2O.
What is the InChIKey of [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is WIKSORYWEPWYTL-UWLPGLTFSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-21-8-4-6-13(21)19(25)27-12-10-15-17(24)18(16(11-12)23(15)3)28-20(26)14-7-5-9-22(14)2/h4-9,12,15-18,24H,10-11H2,1-3H3/t12-,15-,16+,17+,18-/m1/s1.
What are the key properties of [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 162925630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).