(1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene

C13H21N — CID 121385148

IUPAC(1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene
SMILESCCN1C2[C@@H]([C@H](C)[C@@H]1C)[C@H]1C=CC[C@@H]21
InChIInChI=1S/C13H21N/c1-4-14-9(3)8(2)12-10-6-5-7-11(10)13(12)14/h5-6,8-13H,4,7H2,1-3H3/t8-,9+,10+,11-,12+,13?/m1/s1
InChIKeyICKQVCTVMJFLFF-OPEPVNDTSA-N
MW191.32 g/mol
LogP2.54
Rot. Bonds1

About (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene

(1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene (PubChem CID 121385148) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene.

Molecular Properties

Compound Name(1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene
PubChem CID121385148
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene
SMILESCCN1C2[C@@H]([C@H](C)[C@@H]1C)[C@H]1C=CC[C@@H]21
InChIInChI=1S/C13H21N/c1-4-14-9(3)8(2)12-10-6-5-7-11(10)13(12)14/h5-6,8-13H,4,7H2,1-3H3/t8-,9+,10+,11-,12+,13?/m1/s1
InChIKeyICKQVCTVMJFLFF-OPEPVNDTSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene?
The IUPAC name of (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene (CID 121385148) is (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene.
What is the SMILES notation for (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene?
The canonical SMILES for (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene is CCN1C2[C@@H]([C@H](C)[C@@H]1C)[C@H]1C=CC[C@@H]21.
What is the InChIKey of (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene?
The InChIKey is ICKQVCTVMJFLFF-OPEPVNDTSA-N. The full InChI is InChI=1S/C13H21N/c1-4-14-9(3)8(2)12-10-6-5-7-11(10)13(12)14/h5-6,8-13H,4,7H2,1-3H3/t8-,9+,10+,11-,12+,13?/m1/s1.
What are the key properties of (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene?
(1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene has a molecular weight of 191.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R,7S)-3-ethyl-4,5-dimethyl-3-azatricyclo[5.3.0.02,6]dec-8-ene is sourced from PubChem (CID 121385148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).