(2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate

C14H17N3O6 — CID 146689455

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate
SMILESCC(C)(C(=O)ON1C(=O)CCC1=O)C(C)(N)N1C(=O)C=CC1=O
InChIInChI=1S/C14H17N3O6/c1-13(2,12(22)23-17-10(20)6-7-11(17)21)14(3,15)16-8(18)4-5-9(16)19/h4-5H,6-7,15H2,1-3H3
InChIKeyQFBBKJVUQIRSHD-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.78
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate

(2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate (PubChem CID 146689455) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate
PubChem CID146689455
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate
SMILESCC(C)(C(=O)ON1C(=O)CCC1=O)C(C)(N)N1C(=O)C=CC1=O
InChIInChI=1S/C14H17N3O6/c1-13(2,12(22)23-17-10(20)6-7-11(17)21)14(3,15)16-8(18)4-5-9(16)19/h4-5H,6-7,15H2,1-3H3
InChIKeyQFBBKJVUQIRSHD-UHFFFAOYSA-N
XLogP-0.78
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate (CID 146689455) is (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate is CC(C)(C(=O)ON1C(=O)CCC1=O)C(C)(N)N1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate?
The InChIKey is QFBBKJVUQIRSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-13(2,12(22)23-17-10(20)6-7-11(17)21)14(3,15)16-8(18)4-5-9(16)19/h4-5H,6-7,15H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate has a molecular weight of 323.31 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-amino-3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 146689455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).