3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid

Name: 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₆H₈N₂O₃ — CID 105430443

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

IUPAC3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid

SMILESO=C1NC2(C(=O)O)CNC1C2

InChIInChI=1S/C6H8N2O3/c9-4-3-1-6(8-4,2-7-3)5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)

InChIKeyFUMUXGURLIBPIV-UHFFFAOYSA-N

MW156.14 g/mol

LogP-1.70

Rot. Bonds1

About 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid

3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 105430443) has the molecular formula C₆H₈N₂O₃ and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name	3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID	105430443
Molecular Formula	C₆H₈N₂O₃
Molecular Weight	156.14 g/mol
Exact Mass	156.05
IUPAC Name	3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid
SMILES	O=C1NC2(C(=O)O)CNC1C2
InChI	InChI=1S/C6H8N2O3/c9-4-3-1-6(8-4,2-7-3)5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)
InChIKey	FUMUXGURLIBPIV-UHFFFAOYSA-N
XLogP	-1.70
TPSA	78.43 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	11
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.14
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid (CID 105430443) is 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid is O=C1NC2(C(=O)O)CNC1C2.

What is the InChIKey of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is FUMUXGURLIBPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c9-4-3-1-6(8-4,2-7-3)5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11).

What are the key properties of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?

3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 105430443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 105430443 — identifiers, structure, computed properties (public domain)

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