(7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C6H8N4O2 — CID 170136180

IUPAC(7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILES[N-]=[N+]=NC1C[C@H]2COC(=O)N2C1
InChIInChI=1S/C6H8N4O2/c7-9-8-4-1-5-3-12-6(11)10(5)2-4/h4-5H,1-3H2/t4?,5-/m0/s1
InChIKeyXRWGFCLGTATLPL-AKGZTFGVSA-N
MW168.16 g/mol
LogP0.89
Rot. Bonds1

About (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 170136180) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID170136180
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name(7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILES[N-]=[N+]=NC1C[C@H]2COC(=O)N2C1
InChIInChI=1S/C6H8N4O2/c7-9-8-4-1-5-3-12-6(11)10(5)2-4/h4-5H,1-3H2/t4?,5-/m0/s1
InChIKeyXRWGFCLGTATLPL-AKGZTFGVSA-N
XLogP0.89
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 170136180) is (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is [N-]=[N+]=NC1C[C@H]2COC(=O)N2C1.
What is the InChIKey of (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is XRWGFCLGTATLPL-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H8N4O2/c7-9-8-4-1-5-3-12-6(11)10(5)2-4/h4-5H,1-3H2/t4?,5-/m0/s1.
What are the key properties of (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 168.16 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6-azido-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 170136180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).