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

C21H24N2O2 — CID 10131866

IUPACmethyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3cccnc3)cc2)CC2CCC1N2C
InChIInChI=1S/C21H24N2O2/c1-23-17-9-10-19(23)20(21(24)25-2)18(12-17)15-7-5-14(6-8-15)16-4-3-11-22-13-16/h3-8,11,13,17-20H,9-10,12H2,1-2H3
InChIKeyNXORWCWVGVRNEV-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.49
Rot. Bonds3

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

methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10131866) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10131866
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namemethyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3cccnc3)cc2)CC2CCC1N2C
InChIInChI=1S/C21H24N2O2/c1-23-17-9-10-19(23)20(21(24)25-2)18(12-17)15-7-5-14(6-8-15)16-4-3-11-22-13-16/h3-8,11,13,17-20H,9-10,12H2,1-2H3
InChIKeyNXORWCWVGVRNEV-UHFFFAOYSA-N
XLogP3.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(+/-)-threo-N-(3-Methylpyridine)methylphenidate
CID 52943482
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
(+/-)-threo-N-(4-Methylpyridine)methylphenidate
CID 52950138
Methyl 8-methyl-3-(4-(pyrimidin-5-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 10131913
Methyl 8-methyl-3-(4-(quinolin-3-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 10178229
Methyl 5-(diisopropylamino)-5-oxo-4-phenyl-3-(pyridin-3-yl)pentanoate
CID 16067666
Methyl 5-(diisopropylamino)-5-oxo-3,4-di(pyridin-3-yl)pentanoate
CID 16067668
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46216678
2-((2S,4R)-1-((R)-4-Methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pentyl)-2-(4-(trifluoromethyl)phenyl)piperidin-4-yl)acetic acid
CID 46216679
Methyl 8-methyl-3-(4-(pyridin-2-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 9945712
3-[4-(1-Methyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 11724711
Ethyl 3-benzyl-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 16188669

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10131866) is methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(-c3cccnc3)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NXORWCWVGVRNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-23-17-9-10-19(23)20(21(24)25-2)18(12-17)15-7-5-14(6-8-15)16-4-3-11-22-13-16/h3-8,11,13,17-20H,9-10,12H2,1-2H3.
What are the key properties of methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-(4-pyridin-3-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10131866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).