1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate

C23H33NO3 — CID 118981198

IUPAC1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1(c2cccc(CCCO)c2)CCCCC1
InChIInChI=1S/C23H33NO3/c25-15-5-7-18-6-4-8-20(16-18)23(11-2-1-3-12-23)22(26)27-21-17-24-13-9-19(21)10-14-24/h4,6,8,16,19,21,25H,1-3,5,7,9-15,17H2
InChIKeyILYKRWPBDDQYGY-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.45
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 118981198) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate
PubChem CID118981198
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate
SMILESO=C(OC1CN2CCC1CC2)C1(c2cccc(CCCO)c2)CCCCC1
InChIInChI=1S/C23H33NO3/c25-15-5-7-18-6-4-8-20(16-18)23(11-2-1-3-12-23)22(26)27-21-17-24-13-9-19(21)10-14-24/h4,6,8,16,19,21,25H,1-3,5,7,9-15,17H2
InChIKeyILYKRWPBDDQYGY-UHFFFAOYSA-N
XLogP3.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate
CID 118981331
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
CID 118981195
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate
CID 118981088
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate
CID 130446714
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
CID 118981351
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate
CID 130446648
3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
CID 140811233
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
CID 118981312
1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate
CID 23294964
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate
CID 130446610
1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295014
1-azabicyclo[2.2.2]octan-3-yl 1-(4-chlorophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295071

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate (CID 118981198) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate is O=C(OC1CN2CCC1CC2)C1(c2cccc(CCCO)c2)CCCCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is ILYKRWPBDDQYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c25-15-5-7-18-6-4-8-20(16-18)23(11-2-1-3-12-23)22(26)27-21-17-24-13-9-19(21)10-14-24/h4,6,8,16,19,21,25H,1-3,5,7,9-15,17H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 3.45, 6 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 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).