(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane

C21H24N2O3 — CID 10784187

IUPAC(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1cccc([N+](=O)[O-])c1)C2
InChIInChI=1S/C21H24N2O3/c1-22-17-10-11-18(22)14-20(13-17)26-21(15-6-3-2-4-7-15)16-8-5-9-19(12-16)23(24)25/h2-9,12,17-18,20-21H,10-11,13-14H2,1H3/t17-,18+,20?,21?
InChIKeyVNKSUONYUGXCCC-FWGXRIOKSA-N
MW352.43 g/mol
LogP4.33
Rot. Bonds5

About (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane

(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 10784187) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
PubChem CID10784187
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1cccc([N+](=O)[O-])c1)C2
InChIInChI=1S/C21H24N2O3/c1-22-17-10-11-18(22)14-20(13-17)26-21(15-6-3-2-4-7-15)16-8-5-9-19(12-16)23(24)25/h2-9,12,17-18,20-21H,10-11,13-14H2,1H3/t17-,18+,20?,21?
InChIKeyVNKSUONYUGXCCC-FWGXRIOKSA-N
XLogP4.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
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'}

Analyze (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2'-Aminobenzhydryloxy)tropane
CID 2143
2-Benzhydryl-3-(3-nitro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797429
3-(2'-Aminobenzhydryloxy) tropane
CID 23615560
5-(3-Nitrophenyl)-3-(4-phenylbutan-2-yl)-1,3-oxazolidine-2-thione
CID 3728444
4-(2-Benzhydryloxy-ethyl)-1-(4-nitro-benzyl)-piperidine
CID 9888926
(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10428089
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
CID 10767897
2-(3-Nitrophenyl)-4-propylmorpholine
CID 15006485
8-Methyl-3-(4-nitrophenoxy)-3-phenyl-8-azabicyclo[3.2.1]octane
CID 44437817
Lopac-A-138
CID 6603695
(2R,6S)-4-fluoro-2,6-bis(3-nitrophenyl)oxane
CID 101504272
(2s,4s,5r)-3,4-Dimethyl-2-(4-nitrophenyl)-5-phenyloxazolidine
CID 12086453

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane (CID 10784187) is (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1cccc([N+](=O)[O-])c1)C2.
What is the InChIKey of (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is VNKSUONYUGXCCC-FWGXRIOKSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22-17-10-11-18(22)14-20(13-17)26-21(15-6-3-2-4-7-15)16-8-5-9-19(12-16)23(24)25/h2-9,12,17-18,20-21H,10-11,13-14H2,1H3/t17-,18+,20?,21?.
What are the key properties of (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 352.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10784187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).