[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate

C15H19N2O4+ — CID 11860372

IUPAC[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C15H18N2O4/c1-16-12-6-7-13(16)9-14(8-12)21-15(18)10-2-4-11(5-3-10)17(19)20/h2-5,12-14H,6-9H2,1H3/p+1/t12-,13+,14?
InChIKeyCAPVXZJKYMHZKL-PBWFPOADSA-O
MW291.33 g/mol
LogP0.96
Rot. Bonds3

About [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate

[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate (PubChem CID 11860372) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
PubChem CID11860372
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C15H18N2O4/c1-16-12-6-7-13(16)9-14(8-12)21-15(18)10-2-4-11(5-3-10)17(19)20/h2-5,12-14H,6-9H2,1H3/p+1/t12-,13+,14?
InChIKeyCAPVXZJKYMHZKL-PBWFPOADSA-O
XLogP0.96
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
CID 4657226
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812
[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
CID 169267447
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate (CID 11860372) is [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate is C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
The InChIKey is CAPVXZJKYMHZKL-PBWFPOADSA-O. The full InChI is InChI=1S/C15H18N2O4/c1-16-12-6-7-13(16)9-14(8-12)21-15(18)10-2-4-11(5-3-10)17(19)20/h2-5,12-14H,6-9H2,1H3/p+1/t12-,13+,14?.
What are the key properties of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate?
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate has a molecular weight of 291.33 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 11860372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).