2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride

C23H35ClN2O — CID 119721663

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CC2CC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C23H34N2O.ClH/c1-23(2,3)18-8-6-17(7-9-18)21-5-4-12-25(21)22(26)15-16-13-19-10-11-20(14-16)24-19;/h6-9,16,19-21,24H,4-5,10-15H2,1-3H3;1H
InChIKeyWWMMYEHOIDWLRD-UHFFFAOYSA-N
MW391.00 g/mol
LogP4.99
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119721663) has the molecular formula C23H35ClN2O and a molecular weight of 391.00 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119721663
Molecular FormulaC23H35ClN2O
Molecular Weight391.00 g/mol
Exact Mass390.24
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CC2CC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C23H34N2O.ClH/c1-23(2,3)18-8-6-17(7-9-18)21-5-4-12-25(21)22(26)15-16-13-19-10-11-20(14-16)24-19;/h6-9,16,19-21,24H,4-5,10-15H2,1-3H3;1H
InChIKeyWWMMYEHOIDWLRD-UHFFFAOYSA-N
XLogP4.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone
CID 119889839
1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908908
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 119829503
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2-propan-2-ylpyrrolidin-1-yl)ethanone
CID 79614899
[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119288433
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 120771691
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methyl-2-propylpiperidin-1-yl)ethanone
CID 119809602
2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78899363

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119721663) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride is CC(C)(C)c1ccc(C2CCCN2C(=O)CC2CC3CCC(C2)N3)cc1.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is WWMMYEHOIDWLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O.ClH/c1-23(2,3)18-8-6-17(7-9-18)21-5-4-12-25(21)22(26)15-16-13-19-10-11-20(14-16)24-19;/h6-9,16,19-21,24H,4-5,10-15H2,1-3H3;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 391.00 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119721663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).