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

C16H20FNO4 — CID 176576432

IUPACtert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CN(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-8-11(9-18)10-5-6-13(17)12(7-10)14(19)21-4/h5-7,11H,8-9H2,1-4H3
InChIKeyOIIWEBXYOCFVPD-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.95
Rot. Bonds2

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

tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate (PubChem CID 176576432) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
PubChem CID176576432
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CN(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-8-11(9-18)10-5-6-13(17)12(7-10)14(19)21-4/h5-7,11H,8-9H2,1-4H3
InChIKeyOIIWEBXYOCFVPD-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
methyl 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176580481
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate (CID 176576432) is tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate is COC(=O)c1cc(C2CN(C(=O)OC(C)(C)C)C2)ccc1F.
What is the InChIKey of tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate?
The InChIKey is OIIWEBXYOCFVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-8-11(9-18)10-5-6-13(17)12(7-10)14(19)21-4/h5-7,11H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate?
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 176576432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).