tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate

C12H20N4O2 — CID 166547248

IUPACtert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate
SMILESC[C@H]1[C@H](c2nncn2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N4O2/c1-8-9(10-14-13-7-15(10)5)6-16(8)11(17)18-12(2,3)4/h7-9H,6H2,1-5H3/t8-,9+/m0/s1
InChIKeyCQVXHLKQFQQESK-DTWKUNHWSA-N
MW252.32 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate

tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate (PubChem CID 166547248) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate
PubChem CID166547248
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate
SMILESC[C@H]1[C@H](c2nncn2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N4O2/c1-8-9(10-14-13-7-15(10)5)6-16(8)11(17)18-12(2,3)4/h7-9H,6H2,1-5H3/t8-,9+/m0/s1
InChIKeyCQVXHLKQFQQESK-DTWKUNHWSA-N
XLogP1.54
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate (CID 166547248) is tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate is C[C@H]1[C@H](c2nncn2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
The InChIKey is CQVXHLKQFQQESK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8-9(10-14-13-7-15(10)5)6-16(8)11(17)18-12(2,3)4/h7-9H,6H2,1-5H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 166547248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).