2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C13H22N2O3 — CID 104766486

IUPAC2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCOC(C)(C)CN1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,18-3)9-14-8-6-11(16)15-7-4-5-10(15)12(14)17/h10H,4-9H2,1-3H3
InChIKeyIGZJJQNZJLKGES-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.63
Rot. Bonds3

About 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 104766486) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID104766486
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCOC(C)(C)CN1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,18-3)9-14-8-6-11(16)15-7-4-5-10(15)12(14)17/h10H,4-9H2,1-3H3
InChIKeyIGZJJQNZJLKGES-UHFFFAOYSA-N
XLogP0.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 104766486) is 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is COC(C)(C)CN1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is IGZJJQNZJLKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,18-3)9-14-8-6-11(16)15-7-4-5-10(15)12(14)17/h10H,4-9H2,1-3H3.
What are the key properties of 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 254.33 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 104766486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).