(1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C9H11NO3 — CID 70288150

IUPAC(1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC(O)[C@@H]2C1
InChIInChI=1S/C9H11NO3/c11-5-2-3-1-4(5)7-6(3)8(12)10-9(7)13/h3-7,11H,1-2H2,(H,10,12,13)/t3-,4+,5?,6-,7+/m1/s1
InChIKeyVRZSELGAZLWBBO-JNBXLZGVSA-N
MW181.19 g/mol
LogP-0.72
Rot. Bonds

About (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 70288150) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID70288150
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC(O)[C@@H]2C1
InChIInChI=1S/C9H11NO3/c11-5-2-3-1-4(5)7-6(3)8(12)10-9(7)13/h3-7,11H,1-2H2,(H,10,12,13)/t3-,4+,5?,6-,7+/m1/s1
InChIKeyVRZSELGAZLWBBO-JNBXLZGVSA-N
XLogP-0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 70288150) is (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC(O)[C@@H]2C1.
What is the InChIKey of (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VRZSELGAZLWBBO-JNBXLZGVSA-N. The full InChI is InChI=1S/C9H11NO3/c11-5-2-3-1-4(5)7-6(3)8(12)10-9(7)13/h3-7,11H,1-2H2,(H,10,12,13)/t3-,4+,5?,6-,7+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 181.19 g/mol, XLogP of -0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 70288150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).