(2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate

C13H21N3O4 — CID 175418274

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate
SMILESCC1(CCC(=O)ON2C(=O)CCC2=O)CCCCNN1
InChIInChI=1S/C13H21N3O4/c1-13(7-2-3-9-14-15-13)8-6-12(19)20-16-10(17)4-5-11(16)18/h14-15H,2-9H2,1H3
InChIKeyFNVSJAIEIYFBGT-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.41
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate (PubChem CID 175418274) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate
PubChem CID175418274
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate
SMILESCC1(CCC(=O)ON2C(=O)CCC2=O)CCCCNN1
InChIInChI=1S/C13H21N3O4/c1-13(7-2-3-9-14-15-13)8-6-12(19)20-16-10(17)4-5-11(16)18/h14-15H,2-9H2,1H3
InChIKeyFNVSJAIEIYFBGT-UHFFFAOYSA-N
XLogP0.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)propanoate
CID 158325383
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 3-propan-2-yloxypropanoate
CID 121263313
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoate
CID 13055590
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate (CID 175418274) is (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate is CC1(CCC(=O)ON2C(=O)CCC2=O)CCCCNN1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate?
The InChIKey is FNVSJAIEIYFBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(7-2-3-9-14-15-13)8-6-12(19)20-16-10(17)4-5-11(16)18/h14-15H,2-9H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate has a molecular weight of 283.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazepan-3-yl)propanoate is sourced from PubChem (CID 175418274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).