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

C9H11NO3 — CID 59293608

IUPAC(1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@@H](C[C@@H]3O)[C@@H]12
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-/m0/s1
InChIKeyVRZSELGAZLWBBO-ZVPSTABDSA-N
MW181.19 g/mol
LogP-0.72
Rot. Bonds

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

(1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59293608) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID59293608
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@@H](C[C@@H]3O)[C@@H]12
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-/m0/s1
InChIKeyVRZSELGAZLWBBO-ZVPSTABDSA-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'}

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

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Related Compounds

(1R,2R,6S,7S,8S,9S)-8,9-dihydroxy-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 102484573
(1r,2r,6s,7s,8s,9s)-4-Amino-8,9-dihydroxy-4-azatricyclo[5,2,1,0 2,6]decane-3,5-dione
CID 129757055
Tandospirone Impurity 20
CID 177836498
9-Oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 21555455
(9-Hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 57702226
exo-5,6-Oxi-2,3-Norbornanedicarboxamide
CID 58279937
8-(Hydroxymethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279939
(1S,2R,6S,7R,8S,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279944
(8S,9R)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279945
(8S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279946
(8S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 58279951
rac-(3aS,4R,5S,7R,7aR)-5-hydroxyhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 58279952

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59293608) is (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1NC(=O)[C@H]2[C@H]3C[C@@H](C[C@@H]3O)[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VRZSELGAZLWBBO-ZVPSTABDSA-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-/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-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 (1S,2R,6S,7R,8S)-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59293608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).