tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate

C10H16F3NO3 — CID 171593054

IUPACtert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)[C@@H]1CO
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)14-4-6(7(14)5-15)10(11,12)13/h6-7,15H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyCIKUOSBOVLGRKV-RQJHMYQMSA-N
MW255.24 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate

tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 171593054) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate
PubChem CID171593054
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nametert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)[C@@H]1CO
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)14-4-6(7(14)5-15)10(11,12)13/h6-7,15H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyCIKUOSBOVLGRKV-RQJHMYQMSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate (CID 171593054) is tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
The InChIKey is CIKUOSBOVLGRKV-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)14-4-6(7(14)5-15)10(11,12)13/h6-7,15H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate?
tert-butyl (2R,3R)-2-(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 (2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 171593054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).