1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C13H22N4O3 — CID 129351171

IUPAC1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOC[C@H]1CN(C(=O)CCn2cncn2)CC(C)(C)O1
InChIInChI=1S/C13H22N4O3/c1-13(2)8-16(6-11(20-13)7-19-3)12(18)4-5-17-10-14-9-15-17/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyMFGKHTDYHOGNEI-LLVKDONJSA-N
MW282.34 g/mol
LogP0.32
Rot. Bonds5

About 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 129351171) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID129351171
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOC[C@H]1CN(C(=O)CCn2cncn2)CC(C)(C)O1
InChIInChI=1S/C13H22N4O3/c1-13(2)8-16(6-11(20-13)7-19-3)12(18)4-5-17-10-14-9-15-17/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyMFGKHTDYHOGNEI-LLVKDONJSA-N
XLogP0.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 129351171) is 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is COC[C@H]1CN(C(=O)CCn2cncn2)CC(C)(C)O1.
What is the InChIKey of 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MFGKHTDYHOGNEI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2)8-16(6-11(20-13)7-19-3)12(18)4-5-17-10-14-9-15-17/h9-11H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 282.34 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 129351171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).