2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid

C20H29NO3 — CID 22681056

IUPAC2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid
SMILESCC1(C)CC2CC(C)(CN2CCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C20H29NO3/c1-19(2)11-15-12-20(3,13-19)14-21(15)9-6-10-24-17-8-5-4-7-16(17)18(22)23/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,23)
InChIKeyACFIKLXRRUWMNB-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.05
Rot. Bonds6

About 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid

2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid (PubChem CID 22681056) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid
PubChem CID22681056
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid
SMILESCC1(C)CC2CC(C)(CN2CCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C20H29NO3/c1-19(2)11-15-12-20(3,13-19)14-21(15)9-6-10-24-17-8-5-4-7-16(17)18(22)23/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,23)
InChIKeyACFIKLXRRUWMNB-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
CID 20991971
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 82212445
2-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592998
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823
2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid (CID 22681056) is 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid is CC1(C)CC2CC(C)(CN2CCCOc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid?
The InChIKey is ACFIKLXRRUWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-19(2)11-15-12-20(3,13-19)14-21(15)9-6-10-24-17-8-5-4-7-16(17)18(22)23/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid?
2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid is sourced from PubChem (CID 22681056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).