2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid

C15H21NO2 — CID 79687578

IUPAC2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
SMILESCCC1(CC)CN(c2ccc(C)cc2C(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-4-15(5-2)9-16(10-15)13-7-6-11(3)8-12(13)14(17)18/h6-8H,4-5,9-10H2,1-3H3,(H,17,18)
InChIKeyPEHMXHPKNKRTTP-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.32
Rot. Bonds4

About 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid

2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid (PubChem CID 79687578) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
PubChem CID79687578
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
SMILESCCC1(CC)CN(c2ccc(C)cc2C(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-4-15(5-2)9-16(10-15)13-7-6-11(3)8-12(13)14(17)18/h6-8H,4-5,9-10H2,1-3H3,(H,17,18)
InChIKeyPEHMXHPKNKRTTP-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
CID 55082932
2-bromo-5-(3,3-diethylazetidin-1-yl)benzoic acid
CID 115297004
1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-5-methylbenzoic acid
CID 79884479
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
4,4-diethyl-1-(2-fluoro-4-methylphenyl)piperidine
CID 169105579

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid (CID 79687578) is 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid is CCC1(CC)CN(c2ccc(C)cc2C(=O)O)C1.
What is the InChIKey of 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid?
The InChIKey is PEHMXHPKNKRTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-15(5-2)9-16(10-15)13-7-6-11(3)8-12(13)14(17)18/h6-8H,4-5,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid?
2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid is sourced from PubChem (CID 79687578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).