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

C10H16F3NO3 — CID 178013334

IUPACtert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3/c1-8(2,3)17-7(16)14-4-9(5-14,6-15)10(11,12)13/h15H,4-6H2,1-3H3
InChIKeyQOLRJRKGMQLJTG-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.78
Rot. Bonds1

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

tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 178013334) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate
PubChem CID178013334
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nametert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3/c1-8(2,3)17-7(16)14-4-9(5-14,6-15)10(11,12)13/h15H,4-6H2,1-3H3
InChIKeyQOLRJRKGMQLJTG-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 10583745
1-Boc-3-fluoroazetidine-3-methanol
CID 25260281
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 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 90425161
Tert-butyl 3-ethyl-3-(hydroxymethyl)azetidine-1-carboxylate
CID 91758945
Tert-butyl 3-(fluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
CID 135394294
Tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
CID 137347566
Tert-butyl 3-(2,2-difluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 165621688
tert-butyl N-methyl-N-(4,4,4trifluoro-3-hydroxybutyl)carbamate
CID 21928363
tert-Butyl (R)-N-Methyl-N-(4,4,4trifluoro-3-hydroxybutyl)carbamate
CID 86594858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate (CID 178013334) is tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
The InChIKey is QOLRJRKGMQLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-8(2,3)17-7(16)14-4-9(5-14,6-15)10(11,12)13/h15H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate has a molecular weight of 255.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 178013334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).