N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide

C13H22N4O4 — CID 171473510

IUPACN-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide
SMILESCCC[C@H](NC(=O)Cn1c(=O)[nH]c(=O)[nH]c1=O)[C@H](C)CC
InChIInChI=1S/C13H22N4O4/c1-4-6-9(8(3)5-2)14-10(18)7-17-12(20)15-11(19)16-13(17)21/h8-9H,4-7H2,1-3H3,(H,14,18)(H2,15,16,19,20,21)/t8-,9+/m1/s1
InChIKeyVEJJJRMYPAKGCZ-BDAKNGLRSA-N
MW298.34 g/mol
LogP-0.44
Rot. Bonds7

About N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide

N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide (PubChem CID 171473510) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide
PubChem CID171473510
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide
SMILESCCC[C@H](NC(=O)Cn1c(=O)[nH]c(=O)[nH]c1=O)[C@H](C)CC
InChIInChI=1S/C13H22N4O4/c1-4-6-9(8(3)5-2)14-10(18)7-17-12(20)15-11(19)16-13(17)21/h8-9H,4-7H2,1-3H3,(H,14,18)(H2,15,16,19,20,21)/t8-,9+/m1/s1
InChIKeyVEJJJRMYPAKGCZ-BDAKNGLRSA-N
XLogP-0.44
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide (CID 171473510) is N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide is CCC[C@H](NC(=O)Cn1c(=O)[nH]c(=O)[nH]c1=O)[C@H](C)CC.
What is the InChIKey of N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide?
The InChIKey is VEJJJRMYPAKGCZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-6-9(8(3)5-2)14-10(18)7-17-12(20)15-11(19)16-13(17)21/h8-9H,4-7H2,1-3H3,(H,14,18)(H2,15,16,19,20,21)/t8-,9+/m1/s1.
What are the key properties of N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide?
N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide has a molecular weight of 298.34 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methylheptan-4-yl]-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide is sourced from PubChem (CID 171473510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).