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

C9H16FNO3 — CID 25260281

IUPACtert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CO)C1
InChIInChI=1S/C9H16FNO3/c1-8(2,3)14-7(13)11-4-9(10,5-11)6-12/h12H,4-6H2,1-3H3
InChIKeyBONSKTIHNARTGJ-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.94
Rot. Bonds1

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

tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 25260281) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID25260281
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nametert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(CO)C1
InChIInChI=1S/C9H16FNO3/c1-8(2,3)14-7(13)11-4-9(10,5-11)6-12/h12H,4-6H2,1-3H3
InChIKeyBONSKTIHNARTGJ-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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Related Compounds

tert-Butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 10583745
tert-Butyl (3-hydroxypropyl)methylcarbamate
CID 10375241
1-Boc-3-fluoro-3-methylazetidine
CID 55271007
Tert-butyl 3,3-bis(hydroxymethyl)azetidine-1-carboxylate
CID 24801405
1,1-Dimethylethyl 3-cyano-3-(hydroxymethyl)-1-azetidinecarboxylate
CID 58438953
tert-Butyl 3-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 70700778
tert-butyl N-((tert-butoxy)carbonyl)-N-(3-hydroxypropyl)carbamate
CID 86617883
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 90425161
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
Tert-butyl 3-ethyl-3-(hydroxymethyl)azetidine-1-carboxylate
CID 91758945
Tert-butyl 3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxylate
CID 117775952
Tert-butyl 3-(fluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
CID 135394294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate (CID 25260281) is tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(CO)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is BONSKTIHNARTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-8(2,3)14-7(13)11-4-9(10,5-11)6-12/h12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-(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-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 25260281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).