2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate

C14H23N3O7 — CID 59503044

IUPAC2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C14H23N3O7/c1-3-10(2)11(20)24-9-6-17-13(22)15(4-7-18)12(21)16(5-8-19)14(17)23/h10,18-19H,3-9H2,1-2H3
InChIKeyNXVFRRHQZCCHJX-UHFFFAOYSA-N
MW345.35 g/mol
LogP-2.25
Rot. Bonds9

About 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate

2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate (PubChem CID 59503044) has the molecular formula C14H23N3O7 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate
PubChem CID59503044
Molecular FormulaC14H23N3O7
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C14H23N3O7/c1-3-10(2)11(20)24-9-6-17-13(22)15(4-7-18)12(21)16(5-8-19)14(17)23/h10,18-19H,3-9H2,1-2H3
InChIKeyNXVFRRHQZCCHJX-UHFFFAOYSA-N
XLogP-2.25
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate?
The IUPAC name of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate (CID 59503044) is 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O.
What is the InChIKey of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate?
The InChIKey is NXVFRRHQZCCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O7/c1-3-10(2)11(20)24-9-6-17-13(22)15(4-7-18)12(21)16(5-8-19)14(17)23/h10,18-19H,3-9H2,1-2H3.
What are the key properties of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate?
2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate has a molecular weight of 345.35 g/mol, XLogP of -2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate is sourced from PubChem (CID 59503044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).