[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate

C17H20N2O6 — CID 44570618

IUPAC[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
SMILESCC(=O)O[C@H]1CC2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC1N2C
InChIInChI=1S/C17H20N2O6/c1-10(20)24-16-8-13-7-14(9-15(16)18(13)2)25-17(21)11-3-5-12(6-4-11)19(22)23/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m1/s1
InChIKeyTUZGSZRCHIXFHP-KNIAUWFNSA-N
MW348.36 g/mol
LogP1.92
Rot. Bonds4

About [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate

[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate (PubChem CID 44570618) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
PubChem CID44570618
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
SMILESCC(=O)O[C@H]1CC2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC1N2C
InChIInChI=1S/C17H20N2O6/c1-10(20)24-16-8-13-7-14(9-15(16)18(13)2)25-17(21)11-3-5-12(6-4-11)19(22)23/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m1/s1
InChIKeyTUZGSZRCHIXFHP-KNIAUWFNSA-N
XLogP1.92
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate (CID 44570618) is [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate is CC(=O)O[C@H]1CC2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC1N2C.
What is the InChIKey of [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
The InChIKey is TUZGSZRCHIXFHP-KNIAUWFNSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10(20)24-16-8-13-7-14(9-15(16)18(13)2)25-17(21)11-3-5-12(6-4-11)19(22)23/h3-6,13-16H,7-9H2,1-2H3/t13?,14-,15?,16+/m1/s1.
What are the key properties of [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate has a molecular weight of 348.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 44570618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).