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

C24H29NO2 — CID 22896928

IUPACmethyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(CCc3ccccc3)cc2)CC2CCC1N2C
InChIInChI=1S/C24H29NO2/c1-25-20-14-15-22(25)23(24(26)27-2)21(16-20)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20-23H,8-9,14-16H2,1-2H3
InChIKeyXCAGZFQBRONDCI-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.21
Rot. Bonds5

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

methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896928) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896928
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Namemethyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(CCc3ccccc3)cc2)CC2CCC1N2C
InChIInChI=1S/C24H29NO2/c1-25-20-14-15-22(25)23(24(26)27-2)21(16-20)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20-23H,8-9,14-16H2,1-2H3
InChIKeyXCAGZFQBRONDCI-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896925
methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91373114
2,3-dihydroxybutanedioic acid;methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21124918
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 18756318
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101064732

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896928) is methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(CCc3ccccc3)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XCAGZFQBRONDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-25-20-14-15-22(25)23(24(26)27-2)21(16-20)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20-23H,8-9,14-16H2,1-2H3.
What are the key properties of methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).