2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid

C15H18ClNO3 — CID 68967042

IUPAC2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
SMILESCN1C2CCCC1(Oc1ccc(C(=O)O)c(Cl)c1)CC2
InChIInChI=1S/C15H18ClNO3/c1-17-10-3-2-7-15(17,8-6-10)20-11-4-5-12(14(18)19)13(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyNBLYZKHPICGWDB-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.39
Rot. Bonds3

About 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid

2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid (PubChem CID 68967042) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
PubChem CID68967042
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
SMILESCN1C2CCCC1(Oc1ccc(C(=O)O)c(Cl)c1)CC2
InChIInChI=1S/C15H18ClNO3/c1-17-10-3-2-7-15(17,8-6-10)20-11-4-5-12(14(18)19)13(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyNBLYZKHPICGWDB-UHFFFAOYSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid with MolForge

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Related Compounds

3-Fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
CID 68965270
2-Fluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid
CID 68965504
2-Chloro-4-(3-piperidin-1-ylpropoxy)benzoic acid
CID 17986292
2-Chloro-4-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 17986322
2-Chloro-4-(1-cyclobutylpiperidin-4-yl)oxybenzoic acid
CID 17986323
2-Chloro-4-(2-piperidin-1-ylethoxy)benzoic acid
CID 18461166
4-(N-t-Butoxycarbonyl-4-piperidinyloxy)-2-chlorobenzoic acid
CID 22914701
2-Chloro-4-(3-piperidin-1-ylcyclobutyl)oxybenzoic acid
CID 44539718
2-Chloro-4-[2-(1-pyrrolidinyl)ethoxy]benzoic acid
CID 55153194
4-(1-Butyl-piperidin-4-yloxy)-2-chloro-benzoic acid
CID 57869420
4-[(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 57869441
3-Chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 57869680

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The IUPAC name of 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid (CID 68967042) is 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The canonical SMILES for 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid is CN1C2CCCC1(Oc1ccc(C(=O)O)c(Cl)c1)CC2.
What is the InChIKey of 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
The InChIKey is NBLYZKHPICGWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-17-10-3-2-7-15(17,8-6-10)20-11-4-5-12(14(18)19)13(16)9-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid?
2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzoic acid is sourced from PubChem (CID 68967042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).