tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate

C16H21FN2O3 — CID 67592521

IUPACtert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate
SMILESC=Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCN2)cnc1F
InChIInChI=1S/C16H21FN2O3/c1-5-10-8-11(9-19-14(10)17)21-13(12-6-7-18-12)15(20)22-16(2,3)4/h5,8-9,12-13,18H,1,6-7H2,2-4H3/t12-,13?/m0/s1
InChIKeyJQOSPLMVYAUBHY-UEWDXFNNSA-N
MW308.35 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate

tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate (PubChem CID 67592521) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate
PubChem CID67592521
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate
SMILESC=Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCN2)cnc1F
InChIInChI=1S/C16H21FN2O3/c1-5-10-8-11(9-19-14(10)17)21-13(12-6-7-18-12)15(20)22-16(2,3)4/h5,8-9,12-13,18H,1,6-7H2,2-4H3/t12-,13?/m0/s1
InChIKeyJQOSPLMVYAUBHY-UEWDXFNNSA-N
XLogP2.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate (CID 67592521) is tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate is C=Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCN2)cnc1F.
What is the InChIKey of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate?
The InChIKey is JQOSPLMVYAUBHY-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-5-10-8-11(9-19-14(10)17)21-13(12-6-7-18-12)15(20)22-16(2,3)4/h5,8-9,12-13,18H,1,6-7H2,2-4H3/t12-,13?/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate?
tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate has a molecular weight of 308.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate is sourced from PubChem (CID 67592521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).