2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H18BrNO3 — CID 102659996

IUPAC2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(CN2CC(C)(OCC(=O)O)C2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10-3-4-11(12(15)5-10)6-16-8-14(2,9-16)19-7-13(17)18/h3-5H,6-9H2,1-2H3,(H,17,18)
InChIKeyMSMALGJQSVGIST-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.43
Rot. Bonds5

About 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659996) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659996
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(CN2CC(C)(OCC(=O)O)C2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10-3-4-11(12(15)5-10)6-16-8-14(2,9-16)19-7-13(17)18/h3-5H,6-9H2,1-2H3,(H,17,18)
InChIKeyMSMALGJQSVGIST-UHFFFAOYSA-N
XLogP2.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659440
2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657783
2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102660032
2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657949
3-bromo-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 102768228
2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657591
2-[1-[(2-bromo-4-methylphenyl)methyl]piperidin-4-yl]-N-methylacetamide
CID 75439407
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610
2-[3-methyl-1-[(2-methyltetrazol-5-yl)methyl]azetidin-3-yl]oxyacetic acid
CID 107045066
(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103882994
[1-[(4-bromo-2,5-dimethylphenyl)methyl]-3-methylazetidin-3-yl] acetate
CID 170736522
2-[1-(2-hydroxypropyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659347

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659996) is 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is Cc1ccc(CN2CC(C)(OCC(=O)O)C2)c(Br)c1.
What is the InChIKey of 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is MSMALGJQSVGIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-3-4-11(12(15)5-10)6-16-8-14(2,9-16)19-7-13(17)18/h3-5H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 328.21 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-methylphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).