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

C23H27NO2 — CID 22896940

IUPAC(3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(C2CC3CCC(C2C(=O)Oc2cccc(C)c2)N3C)cc1
InChIInChI=1S/C23H27NO2/c1-15-7-9-17(10-8-15)20-14-18-11-12-21(24(18)3)22(20)23(25)26-19-6-4-5-16(2)13-19/h4-10,13,18,20-22H,11-12,14H2,1-3H3
InChIKeyYWDPQXQHYYMNDR-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.48
Rot. Bonds3

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

(3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896940) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896940
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(C2CC3CCC(C2C(=O)Oc2cccc(C)c2)N3C)cc1
InChIInChI=1S/C23H27NO2/c1-15-7-9-17(10-8-15)20-14-18-11-12-21(24(18)3)22(20)23(25)26-19-6-4-5-16(2)13-19/h4-10,13,18,20-22H,11-12,14H2,1-3H3
InChIKeyYWDPQXQHYYMNDR-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896940) is (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1ccc(C2CC3CCC(C2C(=O)Oc2cccc(C)c2)N3C)cc1.
What is the InChIKey of (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YWDPQXQHYYMNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-15-7-9-17(10-8-15)20-14-18-11-12-21(24(18)3)22(20)23(25)26-19-6-4-5-16(2)13-19/h4-10,13,18,20-22H,11-12,14H2,1-3H3.
What are the key properties of (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
(3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).