5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C9H13N3O4 — CID 107427081

IUPAC5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESNC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChIInChI=1S/C9H13N3O4/c10-5-1-2-12(4-5)8(13)7-3-6(9(14)15)11-16-7/h5,7H,1-4,10H2,(H,14,15)
InChIKeyQMALWLORNDAUEC-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.22
Rot. Bonds2

About 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427081) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427081
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESNC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChIInChI=1S/C9H13N3O4/c10-5-1-2-12(4-5)8(13)7-3-6(9(14)15)11-16-7/h5,7H,1-4,10H2,(H,14,15)
InChIKeyQMALWLORNDAUEC-UHFFFAOYSA-N
XLogP-1.22
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427081) is 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is NC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1.
What is the InChIKey of 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is QMALWLORNDAUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c10-5-1-2-12(4-5)8(13)7-3-6(9(14)15)11-16-7/h5,7H,1-4,10H2,(H,14,15).
What are the key properties of 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).