tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate

C12H22FNO4 — CID 122239988

IUPACtert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(CO)CO)C1
InChIInChI=1S/C12H22FNO4/c1-11(2,3)18-10(17)14-5-9(6-14)4-12(13,7-15)8-16/h9,15-16H,4-8H2,1-3H3
InChIKeyFXQJSLXQSCPRDI-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.94
Rot. Bonds4

About tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate

tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate (PubChem CID 122239988) has the molecular formula C12H22FNO4 and a molecular weight of 263.31 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate
PubChem CID122239988
Molecular FormulaC12H22FNO4
Molecular Weight263.31 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(CO)CO)C1
InChIInChI=1S/C12H22FNO4/c1-11(2,3)18-10(17)14-5-9(6-14)4-12(13,7-15)8-16/h9,15-16H,4-8H2,1-3H3
InChIKeyFXQJSLXQSCPRDI-UHFFFAOYSA-N
XLogP0.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate (CID 122239988) is tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(F)(CO)CO)C1.
What is the InChIKey of tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate?
The InChIKey is FXQJSLXQSCPRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO4/c1-11(2,3)18-10(17)14-5-9(6-14)4-12(13,7-15)8-16/h9,15-16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate?
tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-3-hydroxy-2-(hydroxymethyl)propyl]azetidine-1-carboxylate is sourced from PubChem (CID 122239988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).