[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate

C12H17BrN2O6 — CID 89092593

IUPAC[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
SMILESCC(=O)OC[C@H](CCN1CC(Br)C(=O)NC1=O)OC(C)=O
InChIInChI=1S/C12H17BrN2O6/c1-7(16)20-6-9(21-8(2)17)3-4-15-5-10(13)11(18)14-12(15)19/h9-10H,3-6H2,1-2H3,(H,14,18,19)/t9-,10?/m0/s1
InChIKeyPXRINGFMGPZWLS-RGURZIINSA-N
MW365.18 g/mol
LogP0.19
Rot. Bonds6

About [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate

[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate (PubChem CID 89092593) has the molecular formula C12H17BrN2O6 and a molecular weight of 365.18 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
PubChem CID89092593
Molecular FormulaC12H17BrN2O6
Molecular Weight365.18 g/mol
Exact Mass364.03
IUPAC Name[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
SMILESCC(=O)OC[C@H](CCN1CC(Br)C(=O)NC1=O)OC(C)=O
InChIInChI=1S/C12H17BrN2O6/c1-7(16)20-6-9(21-8(2)17)3-4-15-5-10(13)11(18)14-12(15)19/h9-10H,3-6H2,1-2H3,(H,14,18,19)/t9-,10?/m0/s1
InChIKeyPXRINGFMGPZWLS-RGURZIINSA-N
XLogP0.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate (CID 89092593) is [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate is CC(=O)OC[C@H](CCN1CC(Br)C(=O)NC1=O)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
The InChIKey is PXRINGFMGPZWLS-RGURZIINSA-N. The full InChI is InChI=1S/C12H17BrN2O6/c1-7(16)20-6-9(21-8(2)17)3-4-15-5-10(13)11(18)14-12(15)19/h9-10H,3-6H2,1-2H3,(H,14,18,19)/t9-,10?/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate has a molecular weight of 365.18 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate is sourced from PubChem (CID 89092593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).