(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane

C21H24N2O3 — CID 10428089

IUPAC(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C21H24N2O3/c1-22-18-11-12-19(22)14-20(13-18)26-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)23(24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?
InChIKeyZLENGVWEOQMCOO-WHSGIHJSSA-N
MW352.43 g/mol
LogP4.33
Rot. Bonds5

About (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane

(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 10428089) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
PubChem CID10428089
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C21H24N2O3/c1-22-18-11-12-19(22)14-20(13-18)26-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)23(24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?
InChIKeyZLENGVWEOQMCOO-WHSGIHJSSA-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'}

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Related Compounds

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CID 2143
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(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
CID 10767897
(1R,5S)-8-methyl-3-[(3-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10784187
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CID 11082239
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Lopac-A-138
CID 6603695
1-Piperazinepropionic acid, 4-(2-((p-nitrophenyl)phenylmethoxy)ethyl)-, ethyl ester, dihydrochloride
CID 3046267
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CID 12514752
Ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
CID 54587687

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane (CID 10428089) is (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is ZLENGVWEOQMCOO-WHSGIHJSSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22-18-11-12-19(22)14-20(13-18)26-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)23(24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?.
What are the key properties of (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-methyl-3-[(4-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 (1S,5R)-8-methyl-3-[(4-nitrophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).