2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid

C11H19N3O4 — CID 113498355

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid
SMILESO=C(O)CONC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C11H19N3O4/c15-10(16)8-18-12-11(17)14-6-2-5-13-4-1-3-9(13)7-14/h9H,1-8H2,(H,12,17)(H,15,16)
InChIKeyQJPIZVBBDAZMLJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.12
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid (PubChem CID 113498355) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid
PubChem CID113498355
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid
SMILESO=C(O)CONC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C11H19N3O4/c15-10(16)8-18-12-11(17)14-6-2-5-13-4-1-3-9(13)7-14/h9H,1-8H2,(H,12,17)(H,15,16)
InChIKeyQJPIZVBBDAZMLJ-UHFFFAOYSA-N
XLogP-0.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid (CID 113498355) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid is O=C(O)CONC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid?
The InChIKey is QJPIZVBBDAZMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c15-10(16)8-18-12-11(17)14-6-2-5-13-4-1-3-9(13)7-14/h9H,1-8H2,(H,12,17)(H,15,16).
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid has a molecular weight of 257.29 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid is sourced from PubChem (CID 113498355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).