methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate

C13H22N4O3 — CID 115537767

IUPACmethyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ncnn2C(C)C)CCO1
InChIInChI=1S/C13H22N4O3/c1-10(2)17-12(14-9-15-17)8-16-4-5-20-11(7-16)6-13(18)19-3/h9-11H,4-8H2,1-3H3
InChIKeyOUNBUZUCGRVCRW-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.62
Rot. Bonds5

About methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate

methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate (PubChem CID 115537767) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate
PubChem CID115537767
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ncnn2C(C)C)CCO1
InChIInChI=1S/C13H22N4O3/c1-10(2)17-12(14-9-15-17)8-16-4-5-20-11(7-16)6-13(18)19-3/h9-11H,4-8H2,1-3H3
InChIKeyOUNBUZUCGRVCRW-UHFFFAOYSA-N
XLogP0.62
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate (CID 115537767) is methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate is COC(=O)CC1CN(Cc2ncnn2C(C)C)CCO1.
What is the InChIKey of methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate?
The InChIKey is OUNBUZUCGRVCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-10(2)17-12(14-9-15-17)8-16-4-5-20-11(7-16)6-13(18)19-3/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate?
methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate has a molecular weight of 282.34 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate is sourced from PubChem (CID 115537767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).