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

C15H20N2O3 — CID 68939464

IUPAC(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1cc(OC2C[C@H]3CC[C@@H](C2)N3C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-7-13(5-6-15(10)17(18)19)20-14-8-11-3-4-12(9-14)16(11)2/h5-7,11-12,14H,3-4,8-9H2,1-2H3/t11-,12+,14?
InChIKeyVJLIPYNQRUKWMY-ONXXMXGDSA-N
MW276.34 g/mol
LogP2.91
Rot. Bonds3

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

(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 68939464) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID68939464
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1cc(OC2C[C@H]3CC[C@@H](C2)N3C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-7-13(5-6-15(10)17(18)19)20-14-8-11-3-4-12(9-14)16(11)2/h5-7,11-12,14H,3-4,8-9H2,1-2H3/t11-,12+,14?
InChIKeyVJLIPYNQRUKWMY-ONXXMXGDSA-N
XLogP2.91
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane (CID 68939464) is (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane is Cc1cc(OC2C[C@H]3CC[C@@H](C2)N3C)ccc1[N+](=O)[O-].
What is the InChIKey of (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is VJLIPYNQRUKWMY-ONXXMXGDSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-7-13(5-6-15(10)17(18)19)20-14-8-11-3-4-12(9-14)16(11)2/h5-7,11-12,14H,3-4,8-9H2,1-2H3/t11-,12+,14?.
What are the key properties of (1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 276.34 g/mol, XLogP of 2.91, 3 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-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 68939464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).