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

C13H15FN2O4 — CID 116683698

IUPAC2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(Cc2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C13H15FN2O4/c1-8(13(17)18)10-6-15(7-10)5-9-2-3-12(16(19)20)11(14)4-9/h2-4,8,10H,5-7H2,1H3,(H,17,18)
InChIKeyRPAYFVDNHFMYKH-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.89
Rot. Bonds5

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

2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 116683698) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
PubChem CID116683698
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(Cc2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C13H15FN2O4/c1-8(13(17)18)10-6-15(7-10)5-9-2-3-12(16(19)20)11(14)4-9/h2-4,8,10H,5-7H2,1H3,(H,17,18)
InChIKeyRPAYFVDNHFMYKH-UHFFFAOYSA-N
XLogP1.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
[4-[(3-fluoro-4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81203095
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
1-[(3-fluoro-4-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072245
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
2-[1-[(2-methylquinolin-6-yl)methyl]azetidin-3-yl]propanoic acid
CID 105379685
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
2-[1-(thiophen-3-ylmethyl)azetidin-3-yl]propanoic acid
CID 116684210
2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513491
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442162
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid (CID 116683698) is 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(Cc2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid?
The InChIKey is RPAYFVDNHFMYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-8(13(17)18)10-6-15(7-10)5-9-2-3-12(16(19)20)11(14)4-9/h2-4,8,10H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid?
2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 282.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluoro-4-nitrophenyl)methyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).