(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H27NO2 — CID 59919535

IUPAC(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(OC(=O)C2C3CC[C@H](C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIInChI=1S/C23H27NO2/c1-15-4-8-17(9-5-15)20-14-18-10-13-21(24(18)3)22(20)23(25)26-19-11-6-16(2)7-12-19/h4-9,11-12,18,20-22H,10,13-14H2,1-3H3/t18-,20-,21?,22?/m1/s1
InChIKeyFGXZPRXFLNGHFB-JSFXGIFRSA-N
MW349.47 g/mol
LogP4.48
Rot. Bonds3

About (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919535) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919535
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc(OC(=O)C2C3CC[C@H](C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIInChI=1S/C23H27NO2/c1-15-4-8-17(9-5-15)20-14-18-10-13-21(24(18)3)22(20)23(25)26-19-11-6-16(2)7-12-19/h4-9,11-12,18,20-22H,10,13-14H2,1-3H3/t18-,20-,21?,22?/m1/s1
InChIKeyFGXZPRXFLNGHFB-JSFXGIFRSA-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'}

Analyze (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 89268625
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 162642478
[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-morpholin-4-ylmethanone
CID 10449195
cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44588021
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
CID 10232220
CID 10232220

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919535) is (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1ccc(OC(=O)C2C3CC[C@H](C[C@@H]2c2ccc(C)cc2)N3C)cc1.
What is the InChIKey of (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FGXZPRXFLNGHFB-JSFXGIFRSA-N. The full InChI is InChI=1S/C23H27NO2/c1-15-4-8-17(9-5-15)20-14-18-10-13-21(24(18)3)22(20)23(25)26-19-11-6-16(2)7-12-19/h4-9,11-12,18,20-22H,10,13-14H2,1-3H3/t18-,20-,21?,22?/m1/s1.
What are the key properties of (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
(4-methylphenyl) (3S,5R)-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 (4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).