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

Name: 5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₃N₃O₄ — CID 107427081

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID	107427081
Molecular Formula	C₉H₁₃N₃O₄
Molecular Weight	227.22 g/mol
Exact Mass	227.09
IUPAC Name	5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILES	NC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChI	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)
InChIKey	QMALWLORNDAUEC-UHFFFAOYSA-N
XLogP	-1.22
TPSA	105.22 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	227.22
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 107427081 — identifiers, structure, computed properties (public domain)

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