methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate

C10H15N3O2 — CID 59640802

IUPACmethyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1cc(C2CC2)nn1
InChIInChI=1S/C10H15N3O2/c1-7(10(14)15-2)5-13-6-9(11-12-13)8-3-4-8/h6-8H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyWVLIZVKCYXJTSX-ZETCQYMHSA-N
MW209.25 g/mol
LogP0.96
Rot. Bonds4

About methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate

methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate (PubChem CID 59640802) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate
PubChem CID59640802
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Namemethyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cn1cc(C2CC2)nn1
InChIInChI=1S/C10H15N3O2/c1-7(10(14)15-2)5-13-6-9(11-12-13)8-3-4-8/h6-8H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyWVLIZVKCYXJTSX-ZETCQYMHSA-N
XLogP0.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate (CID 59640802) is methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate is COC(=O)[C@@H](C)Cn1cc(C2CC2)nn1.
What is the InChIKey of methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate?
The InChIKey is WVLIZVKCYXJTSX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7(10(14)15-2)5-13-6-9(11-12-13)8-3-4-8/h6-8H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate?
methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate has a molecular weight of 209.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-cyclopropyltriazol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 59640802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).