methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate

C12H22N4O2 — CID 114283686

IUPACmethyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H22N4O2/c1-9(6-11(17)18-5)13-7-10-8-16(15-14-10)12(2,3)4/h8-9,13H,6-7H2,1-5H3
InChIKeyKJCVWAWVVZWCLA-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.07
Rot. Bonds5

About methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate

methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate (PubChem CID 114283686) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate
PubChem CID114283686
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Namemethyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H22N4O2/c1-9(6-11(17)18-5)13-7-10-8-16(15-14-10)12(2,3)4/h8-9,13H,6-7H2,1-5H3
InChIKeyKJCVWAWVVZWCLA-UHFFFAOYSA-N
XLogP1.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate (CID 114283686) is methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate is COC(=O)CC(C)NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate?
The InChIKey is KJCVWAWVVZWCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(6-11(17)18-5)13-7-10-8-16(15-14-10)12(2,3)4/h8-9,13H,6-7H2,1-5H3.
What are the key properties of methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate?
methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate has a molecular weight of 254.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 114283686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).