methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C26H29NO2 — CID 22896925

IUPACmethyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(C#CCCc3ccccc3)cc2)CC2CCC1N2C
InChIInChI=1S/C26H29NO2/c1-27-22-16-17-24(27)25(26(28)29-2)23(18-22)21-14-12-20(13-15-21)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,12-15,22-25H,6,10,16-18H2,1-2H3
InChIKeyZOIJNZDRMQITDU-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.41
Rot. Bonds4

About methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896925) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896925
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Namemethyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(C#CCCc3ccccc3)cc2)CC2CCC1N2C
InChIInChI=1S/C26H29NO2/c1-27-22-16-17-24(27)25(26(28)29-2)23(18-22)21-14-12-20(13-15-21)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,12-15,22-25H,6,10,16-18H2,1-2H3
InChIKeyZOIJNZDRMQITDU-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91373114
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919598
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
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 (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
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

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896925) is methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(C#CCCc3ccccc3)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZOIJNZDRMQITDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-27-22-16-17-24(27)25(26(28)29-2)23(18-22)21-14-12-20(13-15-21)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,12-15,22-25H,6,10,16-18H2,1-2H3.
What are the key properties of methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.41, 4 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-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).