1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride

C22H26ClNO3 — CID 2965198

IUPAC1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride
SMILESCl.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3.ClH/c24-16-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)21(25)26-20-15-23-13-11-17(20)12-14-23;/h1-10,17,20,24H,11-16H2;1H
InChIKeyULVRUFZFMLYNJC-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.02
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride (PubChem CID 2965198) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride
PubChem CID2965198
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride
SMILESCl.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3.ClH/c24-16-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)21(25)26-20-15-23-13-11-17(20)12-14-23;/h1-10,17,20,24H,11-16H2;1H
InChIKeyULVRUFZFMLYNJC-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Quinuclidinyl benzilate
CID 23056
Clidinium Bromide
CID 19004
Clidinium
CID 2784
Piperidolate
CID 4839
Piperidolate Hydrochloride
CID 8520
Quinuclidinyl benzilate, (-)-
CID 688566
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 6604314
Fenpropimorphic acid
CID 71316735
Ethyl 2-[4-(2-{3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl}ethynyl)phenyl]acetate
CID 44584870
Quinuclidinyl benzilate, (+)-
CID 688567
1-Phenyl-cycloheptanecarboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl)ester
CID 59179619
Revatropate
CID 9554797

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride (CID 2965198) is 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride is Cl.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride?
The InChIKey is ULVRUFZFMLYNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c24-16-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)21(25)26-20-15-23-13-11-17(20)12-14-23;/h1-10,17,20,24H,11-16H2;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2,2-diphenylpropanoate;hydrochloride is sourced from PubChem (CID 2965198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).