[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate

C19H23N3O4 — CID 637251

IUPAC[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-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)c1ccc[nH]1)C2
InChIInChI=1S/C19H23N3O4/c1-21-8-4-6-15(21)19(24)25-13-9-12-10-17(16(11-13)22(12)2)26-18(23)14-5-3-7-20-14/h3-8,12-13,16-17,20H,9-11H2,1-2H3/t12-,13-,16+,17-/m1/s1
InChIKeyXLRPFFWDFNQTNH-UTJXIGIESA-N
MW357.41 g/mol
LogP1.97
Rot. Bonds4

About [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate

[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 637251) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
PubChem CID637251
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-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)c1ccc[nH]1)C2
InChIInChI=1S/C19H23N3O4/c1-21-8-4-6-15(21)19(24)25-13-9-12-10-17(16(11-13)22(12)2)26-18(23)14-5-3-7-20-14/h3-8,12-13,16-17,20H,9-11H2,1-2H3/t12-,13-,16+,17-/m1/s1
InChIKeyXLRPFFWDFNQTNH-UTJXIGIESA-N
XLogP1.97
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-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 [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate (CID 637251) is [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-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)c1ccc[nH]1)C2.
What is the InChIKey of [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is XLRPFFWDFNQTNH-UTJXIGIESA-N. The full InChI is InChI=1S/C19H23N3O4/c1-21-8-4-6-15(21)19(24)25-13-9-12-10-17(16(11-13)22(12)2)26-18(23)14-5-3-7-20-14/h3-8,12-13,16-17,20H,9-11H2,1-2H3/t12-,13-,16+,17-/m1/s1.
What are the key properties of [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 637251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).