tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate

C15H18FNO3 — CID 58079777

IUPACtert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(c2ccc(C=O)cc2)C1
InChIInChI=1S/C15H18FNO3/c1-14(2,3)20-13(19)17-9-15(16,10-17)12-6-4-11(8-18)5-7-12/h4-8H,9-10H2,1-3H3
InChIKeyGGRKPHNQTNGHIY-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate

tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate (PubChem CID 58079777) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate
PubChem CID58079777
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(c2ccc(C=O)cc2)C1
InChIInChI=1S/C15H18FNO3/c1-14(2,3)20-13(19)17-9-15(16,10-17)12-6-4-11(8-18)5-7-12/h4-8H,9-10H2,1-3H3
InChIKeyGGRKPHNQTNGHIY-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate (CID 58079777) is tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(c2ccc(C=O)cc2)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate?
The InChIKey is GGRKPHNQTNGHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-14(2,3)20-13(19)17-9-15(16,10-17)12-6-4-11(8-18)5-7-12/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(4-formylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 58079777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).