3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid

C12H17N3O6 — CID 66068249

IUPAC3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H17N3O6/c1-11(2)8(17)13-7(16)5-15(11)10(20)14-12(9(18)19)3-4-21-6-12/h3-6H2,1-2H3,(H,14,20)(H,18,19)(H,13,16,17)
InChIKeyLZFLABQUOIPJMS-UHFFFAOYSA-N
MW299.28 g/mol
LogP-1.32
Rot. Bonds2

About 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid

3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 66068249) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid
PubChem CID66068249
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H17N3O6/c1-11(2)8(17)13-7(16)5-15(11)10(20)14-12(9(18)19)3-4-21-6-12/h3-6H2,1-2H3,(H,14,20)(H,18,19)(H,13,16,17)
InChIKeyLZFLABQUOIPJMS-UHFFFAOYSA-N
XLogP-1.32
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid (CID 66068249) is 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid is CC1(C)C(=O)NC(=O)CN1C(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is LZFLABQUOIPJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-11(2)8(17)13-7(16)5-15(11)10(20)14-12(9(18)19)3-4-21-6-12/h3-6H2,1-2H3,(H,14,20)(H,18,19)(H,13,16,17).
What are the key properties of 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid?
3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66068249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).