tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate

C13H21N3O6 — CID 118541132

IUPACtert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate
SMILESCC(C)CC1(N(O)C(=O)OC(C)(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H21N3O6/c1-7(2)6-13(8(17)14-10(19)15-9(13)18)16(21)11(20)22-12(3,4)5/h7,21H,6H2,1-5H3,(H2,14,15,17,18,19)
InChIKeyMBWWTHMWNVSLMO-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.76
Rot. Bonds3

About tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate

tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate (PubChem CID 118541132) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate
PubChem CID118541132
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Nametert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate
SMILESCC(C)CC1(N(O)C(=O)OC(C)(C)C)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H21N3O6/c1-7(2)6-13(8(17)14-10(19)15-9(13)18)16(21)11(20)22-12(3,4)5/h7,21H,6H2,1-5H3,(H2,14,15,17,18,19)
InChIKeyMBWWTHMWNVSLMO-UHFFFAOYSA-N
XLogP0.76
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate?
The IUPAC name of tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate (CID 118541132) is tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate is CC(C)CC1(N(O)C(=O)OC(C)(C)C)C(=O)NC(=O)NC1=O.
What is the InChIKey of tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate?
The InChIKey is MBWWTHMWNVSLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-7(2)6-13(8(17)14-10(19)15-9(13)18)16(21)11(20)22-12(3,4)5/h7,21H,6H2,1-5H3,(H2,14,15,17,18,19).
What are the key properties of tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate?
tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate has a molecular weight of 315.33 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hydroxy-N-[5-(2-methylpropyl)-2,4,6-trioxo-1,3-diazinan-5-yl]carbamate is sourced from PubChem (CID 118541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).