1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid

C9H14N2O4 — CID 59400544

IUPAC1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C(N)=O)N1CCC(C(=O)O)C1=O
InChIInChI=1S/C9H14N2O4/c1-2-6(7(10)12)11-4-3-5(8(11)13)9(14)15/h5-6H,2-4H2,1H3,(H2,10,12)(H,14,15)
InChIKeyOHCPMEMNISRNAA-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.82
Rot. Bonds4

About 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid

1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 59400544) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID59400544
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCCC(C(N)=O)N1CCC(C(=O)O)C1=O
InChIInChI=1S/C9H14N2O4/c1-2-6(7(10)12)11-4-3-5(8(11)13)9(14)15/h5-6H,2-4H2,1H3,(H2,10,12)(H,14,15)
InChIKeyOHCPMEMNISRNAA-UHFFFAOYSA-N
XLogP-0.82
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 59400544) is 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid is CCC(C(N)=O)N1CCC(C(=O)O)C1=O.
What is the InChIKey of 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OHCPMEMNISRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-6(7(10)12)11-4-3-5(8(11)13)9(14)15/h5-6H,2-4H2,1H3,(H2,10,12)(H,14,15).
What are the key properties of 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid?
1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59400544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).