methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate

C15H22N4O5 — CID 136524818

IUPACmethyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCC(C)N1CCC(=O)N(Cc2noc(CCC(=O)OC)n2)C1=O
InChIInChI=1S/C15H22N4O5/c1-4-10(2)18-8-7-13(20)19(15(18)22)9-11-16-12(24-17-11)5-6-14(21)23-3/h10H,4-9H2,1-3H3
InChIKeyVZLMCZICDUHSFH-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.13
Rot. Bonds7

About methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate

methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 136524818) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID136524818
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Namemethyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCC(C)N1CCC(=O)N(Cc2noc(CCC(=O)OC)n2)C1=O
InChIInChI=1S/C15H22N4O5/c1-4-10(2)18-8-7-13(20)19(15(18)22)9-11-16-12(24-17-11)5-6-14(21)23-3/h10H,4-9H2,1-3H3
InChIKeyVZLMCZICDUHSFH-UHFFFAOYSA-N
XLogP1.13
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 136524818) is methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCC(C)N1CCC(=O)N(Cc2noc(CCC(=O)OC)n2)C1=O.
What is the InChIKey of methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is VZLMCZICDUHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-4-10(2)18-8-7-13(20)19(15(18)22)9-11-16-12(24-17-11)5-6-14(21)23-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 338.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3-butan-2-yl-2,6-dioxo-1,3-diazinan-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 136524818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).