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

C17H21NO5 — CID 163183622

IUPAC[(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C[C@@H](O)C[C@@H]1N2C
InChIInChI=1S/C17H21NO5/c1-10(19)22-15-13-8-12(20)9-14(18(13)2)16(15)23-17(21)11-6-4-3-5-7-11/h3-7,12-16,20H,8-9H2,1-2H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyNZNRTEXECLVISM-ARKGTOAJSA-N
MW319.36 g/mol
LogP0.98
Rot. Bonds3

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

[(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 163183622) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID163183622
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C[C@@H](O)C[C@@H]1N2C
InChIInChI=1S/C17H21NO5/c1-10(19)22-15-13-8-12(20)9-14(18(13)2)16(15)23-17(21)11-6-4-3-5-7-11/h3-7,12-16,20H,8-9H2,1-2H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyNZNRTEXECLVISM-ARKGTOAJSA-N
XLogP0.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-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
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
3-(Benzoyloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 16195076
Benzoic acid 2-acetoxymethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44279080
Benzoic acid 2-hydroxymethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44279113

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 163183622) is [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2C[C@@H](O)C[C@@H]1N2C.
What is the InChIKey of [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is NZNRTEXECLVISM-ARKGTOAJSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(19)22-15-13-8-12(20)9-14(18(13)2)16(15)23-17(21)11-6-4-3-5-7-11/h3-7,12-16,20H,8-9H2,1-2H3/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 319.36 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6R,7S)-7-acetyloxy-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 163183622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).