2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid

C15H21NO2 — CID 65069237

IUPAC2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid
SMILESCCC(c1ccc(C)cc1)N1CC(CC(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-3-14(13-6-4-11(2)5-7-13)16-9-12(10-16)8-15(17)18/h4-7,12,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyYBFICIAVCHKSMO-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds5

About 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid

2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid (PubChem CID 65069237) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid
PubChem CID65069237
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid
SMILESCCC(c1ccc(C)cc1)N1CC(CC(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-3-14(13-6-4-11(2)5-7-13)16-9-12(10-16)8-15(17)18/h4-7,12,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyYBFICIAVCHKSMO-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(4-methylphenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211953
1-[1-(4-methylphenyl)propyl]piperidin-3-amine
CID 61297923
4-methyl-1-[1-(4-methylphenyl)propyl]piperidine-4-carboxylic acid
CID 65065296
4-[1-(3-aminoazetidin-1-yl)propyl]phenol
CID 65244836
N-[[1-[1-(4-methylphenyl)propyl]piperidin-4-yl]methyl]ethanamine
CID 80550733
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
N-methyl-1-[1-[1-(4-methylphenyl)propyl]piperidin-3-yl]methanamine
CID 61205988
2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069876
2-[8-[1-(4-methylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609955
2-[1-[1-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069288
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572
2-[(2S,4R)-1-[4-methyl-1-(4-methylphenyl)pentyl]-2-(4-methylphenyl)piperidin-4-yl]acetic acid
CID 70326679

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid (CID 65069237) is 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid is CCC(c1ccc(C)cc1)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid?
The InChIKey is YBFICIAVCHKSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-14(13-6-4-11(2)5-7-13)16-9-12(10-16)8-15(17)18/h4-7,12,14H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid?
2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 65069237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).