tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate

C11H19FN2O4 — CID 170994201

IUPACtert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate
SMILESCOCNC(=O)C1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19FN2O4/c1-10(2,3)18-9(16)14-5-11(12,6-14)8(15)13-7-17-4/h5-7H2,1-4H3,(H,13,15)
InChIKeyZZHMWJNIQVHGAV-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.67
Rot. Bonds3

About tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate

tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate (PubChem CID 170994201) has the molecular formula C11H19FN2O4 and a molecular weight of 262.28 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate
PubChem CID170994201
Molecular FormulaC11H19FN2O4
Molecular Weight262.28 g/mol
Exact Mass262.13
IUPAC Nametert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate
SMILESCOCNC(=O)C1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19FN2O4/c1-10(2,3)18-9(16)14-5-11(12,6-14)8(15)13-7-17-4/h5-7H2,1-4H3,(H,13,15)
InChIKeyZZHMWJNIQVHGAV-UHFFFAOYSA-N
XLogP0.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate (CID 170994201) is tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate is COCNC(=O)C1(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate?
The InChIKey is ZZHMWJNIQVHGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O4/c1-10(2,3)18-9(16)14-5-11(12,6-14)8(15)13-7-17-4/h5-7H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)azetidine-1-carboxylate is sourced from PubChem (CID 170994201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).