(4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H27NO3 — CID 22896784

IUPAC(4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIInChI=1S/C23H27NO3/c1-15-4-6-16(7-5-15)20-14-17-8-13-21(24(17)2)22(20)23(25)27-19-11-9-18(26-3)10-12-19/h4-7,9-12,17,20-22H,8,13-14H2,1-3H3
InChIKeyIUPUVKOJONOTAC-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.18
Rot. Bonds4

About (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

(4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896784) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896784
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1
InChIInChI=1S/C23H27NO3/c1-15-4-6-16(7-5-15)20-14-17-8-13-21(24(17)2)22(20)23(25)27-19-11-9-18(26-3)10-12-19/h4-7,9-12,17,20-22H,8,13-14H2,1-3H3
InChIKeyIUPUVKOJONOTAC-UHFFFAOYSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896784) is (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COc1ccc(OC(=O)C2C(c3ccc(C)cc3)CC3CCC2N3C)cc1.
What is the InChIKey of (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IUPUVKOJONOTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15-4-6-16(7-5-15)20-14-17-8-13-21(24(17)2)22(20)23(25)27-19-11-9-18(26-3)10-12-19/h4-7,9-12,17,20-22H,8,13-14H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
(4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).