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

C12H13NO2 — CID 14096693

IUPAC(1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC#CCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h1,7-10H,3-6H2/t7-,8+,9+,10-
InChIKeyFKFFIPHOZCFMQT-FIRGSJFUSA-N
MW203.24 g/mol
LogP0.65
Rot. Bonds1

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

(1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 14096693) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID14096693
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC#CCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h1,7-10H,3-6H2/t7-,8+,9+,10-
InChIKeyFKFFIPHOZCFMQT-FIRGSJFUSA-N
XLogP0.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 14096693) is (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C#CCN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FKFFIPHOZCFMQT-FIRGSJFUSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h1,7-10H,3-6H2/t7-,8+,9+,10-.
What are the key properties of (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 203.24 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 14096693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).