1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid

C17H21NO2 — CID 117431418

IUPAC1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(C3CN4CCC3CC4)cc2)CC1
InChIInChI=1S/C17H21NO2/c19-16(20)17(7-8-17)14-3-1-12(2-4-14)15-11-18-9-5-13(15)6-10-18/h1-4,13,15H,5-11H2,(H,19,20)
InChIKeyQDGDSSJCNMQDFB-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.61
Rot. Bonds3

About 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117431418) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117431418
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(C3CN4CCC3CC4)cc2)CC1
InChIInChI=1S/C17H21NO2/c19-16(20)17(7-8-17)14-3-1-12(2-4-14)15-11-18-9-5-13(15)6-10-18/h1-4,13,15H,5-11H2,(H,19,20)
InChIKeyQDGDSSJCNMQDFB-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid
CID 117438713
3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
CID 117399875
N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336862
1-[4-(1-methylpiperidin-4-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117463978
1-(4-cycloheptylphenyl)cyclopentane-1-carboxylic acid
CID 117462129
3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
CID 117365842
ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate
CID 117467663
1-(4-piperidin-3-ylphenyl)cyclopropane-1-carboxylic acid
CID 116988322
1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid
CID 145196382
1-(4-piperidin-1-ylphenyl)cyclopropane-1-carboxylic acid
CID 112558554
O-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336860

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid (CID 117431418) is 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(C3CN4CCC3CC4)cc2)CC1.
What is the InChIKey of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QDGDSSJCNMQDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16(20)17(7-8-17)14-3-1-12(2-4-14)15-11-18-9-5-13(15)6-10-18/h1-4,13,15H,5-11H2,(H,19,20).
What are the key properties of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117431418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).