tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate

C9H16FNO3 — CID 172834380

IUPACtert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C1CO
InChIInChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(11)5-12/h6-7,12H,4-5H2,1-3H3
InChIKeyVYKMFOVBUGTMBG-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.94
Rot. Bonds1

About tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 172834380) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID172834380
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nametert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C1CO
InChIInChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(11)5-12/h6-7,12H,4-5H2,1-3H3
InChIKeyVYKMFOVBUGTMBG-UHFFFAOYSA-N
XLogP0.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate (CID 172834380) is tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C1CO.
What is the InChIKey of tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is VYKMFOVBUGTMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(11)5-12/h6-7,12H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 205.23 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 172834380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).