3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid

C14H18N2O3 — CID 98107825

About 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid

3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid (PubChem CID 98107825) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
• PubChem CID: 98107825
• Molecular Formula: C14H18N2O3
• Molecular Weight: 262.31 g/mol
• Exact Mass: 262.13
• IUPAC Name: 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
• SMILES: O=C(O)CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C14H18N2O3/c17-13-3-1-2-12-11-6-10(8-16(12)13)7-15(9-11)5-4-14(18)19/h1-3,10-11H,4-9H2,(H,18,19)/t10-,11-/m1/s1
• InChIKey: OWFOEFGESDNNNR-GHMZBOCLSA-N
• XLogP: 0.74
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.31
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid?

The IUPAC name of 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid (CID 98107825) is 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid?

The canonical SMILES for 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid is O=C(O)CCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid?

The InChIKey is OWFOEFGESDNNNR-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13-3-1-2-12-11-6-10(8-16(12)13)7-15(9-11)5-4-14(18)19/h1-3,10-11H,4-9H2,(H,18,19)/t10-,11-/m1/s1.

What are the key properties of 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid?

3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid is sourced from PubChem (CID 98107825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).