2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid

C13H16N2O5 — CID 116682033

IUPAC2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid
SMILESCOc1cccc(N2CC(C(C)C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8(13(16)17)9-6-14(7-9)10-4-3-5-11(20-2)12(10)15(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyGSAPUQDWZOGKGF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.76
Rot. Bonds5

About 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid

2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid (PubChem CID 116682033) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid
PubChem CID116682033
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid
SMILESCOc1cccc(N2CC(C(C)C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8(13(16)17)9-6-14(7-9)10-4-3-5-11(20-2)12(10)15(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyGSAPUQDWZOGKGF-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid (CID 116682033) is 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid is COc1cccc(N2CC(C(C)C(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid?
The InChIKey is GSAPUQDWZOGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(13(16)17)9-6-14(7-9)10-4-3-5-11(20-2)12(10)15(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid?
2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-2-nitrophenyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).