2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid

C13H16N2O5 — CID 102658018

IUPAC2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
SMILESCc1ccc(N2CC(C)(OCC(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9-3-4-10(5-11(9)15(18)19)14-7-13(2,8-14)20-6-12(16)17/h3-5H,6-8H2,1-2H3,(H,16,17)
InChIKeyFNCUVTGKOIQNID-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.58
Rot. Bonds5

About 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102658018) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
PubChem CID102658018
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
SMILESCc1ccc(N2CC(C)(OCC(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9-3-4-10(5-11(9)15(18)19)14-7-13(2,8-14)20-6-12(16)17/h3-5H,6-8H2,1-2H3,(H,16,17)
InChIKeyFNCUVTGKOIQNID-UHFFFAOYSA-N
XLogP1.58
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657949
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065
2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
CID 102657954
2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
CID 102610693
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657963
2-[1-(2,5-dimethylphenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657783
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 115307590
[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid (CID 102658018) is 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid is Cc1ccc(N2CC(C)(OCC(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is FNCUVTGKOIQNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9-3-4-10(5-11(9)15(18)19)14-7-13(2,8-14)20-6-12(16)17/h3-5H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).