(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C12H19NO — CID 134896927

IUPAC(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCCCCC1=NO[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C12H19NO/c1-2-3-4-10-11-8-5-6-9(7-8)12(11)14-13-10/h8-9,11-12H,2-7H2,1H3/t8-,9+,11-,12-/m0/s1
InChIKeyFDRVBFNMICKGSZ-QCMRWSPLSA-N
MW193.29 g/mol
LogP2.98
Rot. Bonds3

About (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 134896927) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID134896927
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESCCCCC1=NO[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C12H19NO/c1-2-3-4-10-11-8-5-6-9(7-8)12(11)14-13-10/h8-9,11-12H,2-7H2,1H3/t8-,9+,11-,12-/m0/s1
InChIKeyFDRVBFNMICKGSZ-QCMRWSPLSA-N
XLogP2.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 134896927) is (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is CCCCC1=NO[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is FDRVBFNMICKGSZ-QCMRWSPLSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-10-11-8-5-6-9(7-8)12(11)14-13-10/h8-9,11-12H,2-7H2,1H3/t8-,9+,11-,12-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 193.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 134896927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).