tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C15H19F3N2O3 — CID 21309662

IUPACtert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)20-5-4-11(20)9-22-12-6-10(7-19-8-12)15(16,17)18/h6-8,11H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyTVYASGLKMOFAAE-NSHDSACASA-N
MW332.32 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 21309662) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID21309662
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nametert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)20-5-4-11(20)9-22-12-6-10(7-19-8-12)15(16,17)18/h6-8,11H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyTVYASGLKMOFAAE-NSHDSACASA-N
XLogP3.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 21309662) is tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is TVYASGLKMOFAAE-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-14(2,3)23-13(21)20-5-4-11(20)9-22-12-6-10(7-19-8-12)15(16,17)18/h6-8,11H,4-5,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 21309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).