[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate

C20H21N3O4 — CID 176872095

IUPAC[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
SMILESO=C(OC1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c24-20(16-3-5-17(6-4-16)23(25)26)27-19-15-7-10-22(11-8-15)18(19)12-14-2-1-9-21-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2/t18-,19?/m1/s1
InChIKeyHBOQHMDMTFHUMZ-MRTLOADZSA-N
MW367.41 g/mol
LogP2.85
Rot. Bonds5

About [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate

[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate (PubChem CID 176872095) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
PubChem CID176872095
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate
SMILESO=C(OC1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c24-20(16-3-5-17(6-4-16)23(25)26)27-19-15-7-10-22(11-8-15)18(19)12-14-2-1-9-21-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2/t18-,19?/m1/s1
InChIKeyHBOQHMDMTFHUMZ-MRTLOADZSA-N
XLogP2.85
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
CID 10316177
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
CID 10478705
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 11508482
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate
CID 14403398
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate (CID 176872095) is [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate is O=C(OC1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
The InChIKey is HBOQHMDMTFHUMZ-MRTLOADZSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-20(16-3-5-17(6-4-16)23(25)26)27-19-15-7-10-22(11-8-15)18(19)12-14-2-1-9-21-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2/t18-,19?/m1/s1.
What are the key properties of [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate?
[(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate has a molecular weight of 367.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 176872095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).