2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H13FN2O5 — CID 102658097

IUPAC2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H13FN2O5/c1-12(20-5-11(16)17)6-14(7-12)9-2-8(13)3-10(4-9)15(18)19/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyYUIAJSAULTXJGP-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.41
Rot. Bonds5

About 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658097) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658097
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H13FN2O5/c1-12(20-5-11(16)17)6-14(7-12)9-2-8(13)3-10(4-9)15(18)19/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyYUIAJSAULTXJGP-UHFFFAOYSA-N
XLogP1.41
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.41
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-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
CID 102658018
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657949
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
2-(3-methyl-1-pyridin-4-ylazetidin-3-yl)oxyacetic acid
CID 102658118
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
CID 107461230
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
1-(3-fluoro-5-nitrophenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742659
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
CID 80751861
2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 83071015

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658097) is 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is YUIAJSAULTXJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-12(20-5-11(16)17)6-14(7-12)9-2-8(13)3-10(4-9)15(18)19/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 284.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).