(1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C15H16N3O4- — CID 11921129

IUPAC(1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/p-1/t10-,11-,12+,15-/m0/s1
InChIKeyHNARYFHSHQGQAZ-OHTBPHCPSA-M
MW302.31 g/mol
LogP-1.19
Rot. Bonds5

About (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11921129) has the molecular formula C15H16N3O4- and a molecular weight of 302.31 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11921129
Molecular FormulaC15H16N3O4-
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name(1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/p-1/t10-,11-,12+,15-/m0/s1
InChIKeyHNARYFHSHQGQAZ-OHTBPHCPSA-M
XLogP-1.19
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11921129) is (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is HNARYFHSHQGQAZ-OHTBPHCPSA-M. The full InChI is InChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)/p-1/t10-,11-,12+,15-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 302.31 g/mol, XLogP of -1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11921129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).