methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate

C10H15N3O5 — CID 100968870

IUPACmethyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-5(2)4-6(7(14)18-3)13-9(16)11-8(15)12-10(13)17/h5-6H,4H2,1-3H3,(H2,11,12,15,16,17)/t6-/m0/s1
InChIKeyPMXAVAJKKJSBDY-LURJTMIESA-N
MW257.25 g/mol
LogP-1.01
Rot. Bonds4

About methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate

methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate (PubChem CID 100968870) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate
PubChem CID100968870
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Namemethyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-5(2)4-6(7(14)18-3)13-9(16)11-8(15)12-10(13)17/h5-6H,4H2,1-3H3,(H2,11,12,15,16,17)/t6-/m0/s1
InChIKeyPMXAVAJKKJSBDY-LURJTMIESA-N
XLogP-1.01
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate (CID 100968870) is methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate is COC(=O)[C@H](CC(C)C)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate?
The InChIKey is PMXAVAJKKJSBDY-LURJTMIESA-N. The full InChI is InChI=1S/C10H15N3O5/c1-5(2)4-6(7(14)18-3)13-9(16)11-8(15)12-10(13)17/h5-6H,4H2,1-3H3,(H2,11,12,15,16,17)/t6-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate?
methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate has a molecular weight of 257.25 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate is sourced from PubChem (CID 100968870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).