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

C22H24ClNO2 — CID 89268625

IUPAC(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1cccc(OC(=O)C2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1
InChIInChI=1S/C22H24ClNO2/c1-14-4-3-5-18(12-14)26-22(25)21-19(15-6-8-16(23)9-7-15)13-17-10-11-20(21)24(17)2/h3-9,12,17,19-21H,10-11,13H2,1-2H3/t17?,19-,20?,21?/m1/s1
InChIKeyDCCIBUPSLSMHHL-ZPBAHIQUSA-N
MW369.89 g/mol
LogP4.82
Rot. Bonds3

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

(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 89268625) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID89268625
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Name(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1cccc(OC(=O)C2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1
InChIInChI=1S/C22H24ClNO2/c1-14-4-3-5-18(12-14)26-22(25)21-19(15-6-8-16(23)9-7-15)13-17-10-11-20(21)24(17)2/h3-9,12,17,19-21H,10-11,13H2,1-2H3/t17?,19-,20?,21?/m1/s1
InChIKeyDCCIBUPSLSMHHL-ZPBAHIQUSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.82
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) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 89268625) is (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1cccc(OC(=O)C2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1.
What is the InChIKey of (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DCCIBUPSLSMHHL-ZPBAHIQUSA-N. The full InChI is InChI=1S/C22H24ClNO2/c1-14-4-3-5-18(12-14)26-22(25)21-19(15-6-8-16(23)9-7-15)13-17-10-11-20(21)24(17)2/h3-9,12,17,19-21H,10-11,13H2,1-2H3/t17?,19-,20?,21?/m1/s1.
What are the key properties of (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 369.89 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 89268625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).