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

C12H15NO3 — CID 68662953

IUPAC(1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC=CC[C@@]1(O)C[C@@H]2C[C@H]1[C@@H]1C(=O)NC(=O)[C@H]21
InChIInChI=1S/C12H15NO3/c1-2-3-12(16)5-6-4-7(12)9-8(6)10(14)13-11(9)15/h2,6-9,16H,1,3-5H2,(H,13,14,15)/t6-,7-,8+,9-,12+/m0/s1
InChIKeyPRZYHNXYIHXLLR-QDUYUBIDSA-N
MW221.26 g/mol
LogP0.22
Rot. Bonds2

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

(1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 68662953) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID68662953
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC=CC[C@@]1(O)C[C@@H]2C[C@H]1[C@@H]1C(=O)NC(=O)[C@H]21
InChIInChI=1S/C12H15NO3/c1-2-3-12(16)5-6-4-7(12)9-8(6)10(14)13-11(9)15/h2,6-9,16H,1,3-5H2,(H,13,14,15)/t6-,7-,8+,9-,12+/m0/s1
InChIKeyPRZYHNXYIHXLLR-QDUYUBIDSA-N
XLogP0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 68662953) is (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C=CC[C@@]1(O)C[C@@H]2C[C@H]1[C@@H]1C(=O)NC(=O)[C@H]21.
What is the InChIKey of (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PRZYHNXYIHXLLR-QDUYUBIDSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-12(16)5-6-4-7(12)9-8(6)10(14)13-11(9)15/h2,6-9,16H,1,3-5H2,(H,13,14,15)/t6-,7-,8+,9-,12+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 221.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R)-8-hydroxy-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68662953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).