methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate

C13H16N2O5 — CID 166080243

IUPACmethyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
SMILESCOC(=O)C(c1cccc([N+](=O)[O-])c1)N1CC(OC)C1
InChIInChI=1S/C13H16N2O5/c1-19-11-7-14(8-11)12(13(16)20-2)9-4-3-5-10(6-9)15(17)18/h3-6,11-12H,7-8H2,1-2H3
InChIKeyOTFXZJFQNCNGSX-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate

methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate (PubChem CID 166080243) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
PubChem CID166080243
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
SMILESCOC(=O)C(c1cccc([N+](=O)[O-])c1)N1CC(OC)C1
InChIInChI=1S/C13H16N2O5/c1-19-11-7-14(8-11)12(13(16)20-2)9-4-3-5-10(6-9)15(17)18/h3-6,11-12H,7-8H2,1-2H3
InChIKeyOTFXZJFQNCNGSX-UHFFFAOYSA-N
XLogP1.14
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
CID 65244856
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
(2R)-N-(2,6-dimethylphenyl)-2-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 1230131
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
N-benzhydryl-2-(3-nitrophenyl)-2-pyrrolidin-1-ylacetamide
CID 45146535

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate (CID 166080243) is methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate is COC(=O)C(c1cccc([N+](=O)[O-])c1)N1CC(OC)C1.
What is the InChIKey of methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
The InChIKey is OTFXZJFQNCNGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-11-7-14(8-11)12(13(16)20-2)9-4-3-5-10(6-9)15(17)18/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate?
methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate has a molecular weight of 280.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 166080243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).