[(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C24H25NO6 — CID 163183719

IUPAC[(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIInChI=1S/C24H25NO6/c1-15(26)29-21-19-13-18(30-23(27)16-9-5-3-6-10-16)14-20(25(19)2)22(21)31-24(28)17-11-7-4-8-12-17/h3-12,18-22H,13-14H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1
InChIKeyLFEHVXJYBOYLAK-OQEHDIDLSA-N
MW423.47 g/mol
LogP2.85
Rot. Bonds5

About [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 163183719) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID163183719
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIInChI=1S/C24H25NO6/c1-15(26)29-21-19-13-18(30-23(27)16-9-5-3-6-10-16)14-20(25(19)2)22(21)31-24(28)17-11-7-4-8-12-17/h3-12,18-22H,13-14H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1
InChIKeyLFEHVXJYBOYLAK-OQEHDIDLSA-N
XLogP2.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate with MolForge

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Related Compounds

Tropanserin
CID 68600
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
[(1s,5r)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 53245678
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
Benzoyltropein
CID 10834
Apohyoscine
CID 3083622
Benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 10105296
[(1r,5s)-8-Phenethyl-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 53245679
[(1r,5s)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Methyl-8-Azoniabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 53245680
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
3-(Benzoyloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 16195076

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 163183719) is [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1N2C.
What is the InChIKey of [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is LFEHVXJYBOYLAK-OQEHDIDLSA-N. The full InChI is InChI=1S/C24H25NO6/c1-15(26)29-21-19-13-18(30-23(27)16-9-5-3-6-10-16)14-20(25(19)2)22(21)31-24(28)17-11-7-4-8-12-17/h3-12,18-22H,13-14H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 423.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6S,7R)-6-acetyloxy-7-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 163183719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).