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

C19H23N3O5 — CID 101242736

IUPAC[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(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](O)[C@H]2OC(=O)c1ccc[nH]1
InChIInChI=1S/C19H23N3O5/c1-21-8-4-6-13(21)19(25)26-11-9-14-16(23)17(15(10-11)22(14)2)27-18(24)12-5-3-7-20-12/h3-8,11,14-17,20,23H,9-10H2,1-2H3/t11-,14+,15-,16-,17+/m1/s1
InChIKeyRJIOYVYRNVCWLC-WTBGCVQCSA-N
MW373.41 g/mol
LogP0.94
Rot. Bonds4

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

[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 101242736) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
PubChem CID101242736
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(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](O)[C@H]2OC(=O)c1ccc[nH]1
InChIInChI=1S/C19H23N3O5/c1-21-8-4-6-13(21)19(25)26-11-9-14-16(23)17(15(10-11)22(14)2)27-18(24)12-5-3-7-20-12/h3-8,11,14-17,20,23H,9-10H2,1-2H3/t11-,14+,15-,16-,17+/m1/s1
InChIKeyRJIOYVYRNVCWLC-WTBGCVQCSA-N
XLogP0.94
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate (CID 101242736) is [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(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,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(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](O)[C@H]2OC(=O)c1ccc[nH]1.
What is the InChIKey of [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is RJIOYVYRNVCWLC-WTBGCVQCSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-21-8-4-6-13(21)19(25)26-11-9-14-16(23)17(15(10-11)22(14)2)27-18(24)12-5-3-7-20-12/h3-8,11,14-17,20,23H,9-10H2,1-2H3/t11-,14+,15-,16-,17+/m1/s1.
What are the key properties of [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate?
[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 101242736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).