3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione

C13H20N2O4 — CID 66074953

IUPAC3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)CCC1CCCO1
InChIInChI=1S/C13H20N2O4/c1-13(2)12(18)14-10(16)8-15(13)11(17)6-5-9-4-3-7-19-9/h9H,3-8H2,1-2H3,(H,14,16,18)
InChIKeyVNDAHTPJHLOTGW-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.21
Rot. Bonds3

About 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione

3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione (PubChem CID 66074953) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione
PubChem CID66074953
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)CCC1CCCO1
InChIInChI=1S/C13H20N2O4/c1-13(2)12(18)14-10(16)8-15(13)11(17)6-5-9-4-3-7-19-9/h9H,3-8H2,1-2H3,(H,14,16,18)
InChIKeyVNDAHTPJHLOTGW-UHFFFAOYSA-N
XLogP0.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-[2-(oxolan-2-yl)acetyl]piperazine-2,6-dione
CID 66074558
3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazin-2-one
CID 63362415
3,3-dimethyl-4-(oxane-3-carbonyl)piperazine-2,6-dione
CID 66075144
3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione
CID 66074617
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 66244385
4-[2-(oxolan-2-yl)ethyl]piperazine-2,6-dione
CID 63789085
3-methyl-4-[2-(oxolan-2-yl)acetyl]piperazine-2,6-dione
CID 66061141
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049
3,3-dimethyl-1-[3-(oxolan-2-yl)propyl]piperazine-2,5-dione
CID 65170352
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
CID 63938684
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione (CID 66074953) is 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)CCC1CCCO1.
What is the InChIKey of 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione?
The InChIKey is VNDAHTPJHLOTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2)12(18)14-10(16)8-15(13)11(17)6-5-9-4-3-7-19-9/h9H,3-8H2,1-2H3,(H,14,16,18).
What are the key properties of 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione?
3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione has a molecular weight of 268.31 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66074953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).