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

C13H22N2O3 — CID 79944508

IUPAC2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCC(COC)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H22N2O3/c1-3-10(9-18-2)14-8-6-12(16)15-7-4-5-11(15)13(14)17/h10-11H,3-9H2,1-2H3
InChIKeyDILHOMLXEHLFQN-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.63
Rot. Bonds4

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

2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944508) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944508
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCC(COC)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H22N2O3/c1-3-10(9-18-2)14-8-6-12(16)15-7-4-5-11(15)13(14)17/h10-11H,3-9H2,1-2H3
InChIKeyDILHOMLXEHLFQN-UHFFFAOYSA-N
XLogP0.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923579
2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944410
2-hex-1-yn-3-yl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 106225015
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
2-[1-(1,3-thiazol-2-yl)propyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79917965
2-pentan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944595
2-(3-methylpentan-3-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 106329168
2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944625
2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 104766486
2-(2-ethoxyethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932060
2-(3,5-dimethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945145
2-hex-1-yn-3-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 114160618

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944508) is 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCC(COC)N1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is DILHOMLXEHLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-10(9-18-2)14-8-6-12(16)15-7-4-5-11(15)13(14)17/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(1-methoxybutan-2-yl)-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, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).