(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene

C14H23N — CID 12014504

IUPAC(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene
SMILESCC(C)(C)C1=CC[C@]2(C(C)(C)C)N=C[C@H]12
InChIInChI=1S/C14H23N/c1-12(2,3)10-7-8-14(13(4,5)6)11(10)9-15-14/h7,9,11H,8H2,1-6H3/t11-,14+/m1/s1
InChIKeyLAUQTONCUKQJLC-RISCZKNCSA-N
MW205.34 g/mol
LogP3.85
Rot. Bonds

About (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene

(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene (PubChem CID 12014504) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene.

Molecular Properties

Compound Name(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene
PubChem CID12014504
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene
SMILESCC(C)(C)C1=CC[C@]2(C(C)(C)C)N=C[C@H]12
InChIInChI=1S/C14H23N/c1-12(2,3)10-7-8-14(13(4,5)6)11(10)9-15-14/h7,9,11H,8H2,1-6H3/t11-,14+/m1/s1
InChIKeyLAUQTONCUKQJLC-RISCZKNCSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014503
(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 14143771
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152619
N-methyl-1-(2,4,6-trimethyl-2-bicyclo[3.2.0]hept-3-enyl)methanimine
CID 89229664
2-(3,3-Dimethylbutan-2-yl)-2-propylpyrrole
CID 91051118
N-(2-but-2-en-2-yl-1,2-diethyl-3-methylidenecyclobutyl)ethanimine
CID 123422222
(2R)-4-(2,3-dimethylbutan-2-yl)-2-methyl-2,3-dihydropyridine
CID 130224013
5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole
CID 139554935
3-Propan-2-yl-10-azatricyclo[4.4.1.03,11]undeca-6(11),9-diene
CID 176961452
4,7-Ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene
CID 101141414
4,7-Ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene
CID 101141415
2,3,4-Trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
CID 143713436

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene?
The IUPAC name of (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene (CID 12014504) is (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene.
What is the SMILES notation for (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene?
The canonical SMILES for (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene is CC(C)(C)C1=CC[C@]2(C(C)(C)C)N=C[C@H]12.
What is the InChIKey of (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene?
The InChIKey is LAUQTONCUKQJLC-RISCZKNCSA-N. The full InChI is InChI=1S/C14H23N/c1-12(2,3)10-7-8-14(13(4,5)6)11(10)9-15-14/h7,9,11H,8H2,1-6H3/t11-,14+/m1/s1.
What are the key properties of (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene?
(1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene has a molecular weight of 205.34 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,5-ditert-butyl-6-azabicyclo[3.2.0]hepta-2,6-diene is sourced from PubChem (CID 12014504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).