(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene

C14H23N — CID 14143771

IUPAC(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
SMILESCC(C)(C)C1=C[C@H]2N=C(C(C)(C)C)C[C@@H]12
InChIInChI=1S/C14H23N/c1-13(2,3)10-8-11-9(10)7-12(15-11)14(4,5)6/h8-9,11H,7H2,1-6H3/t9-,11+/m0/s1
InChIKeyBAVQVBYJOLYLQT-GXSJLCMTSA-N
MW205.34 g/mol
LogP3.85
Rot. Bonds

About (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene

(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene (PubChem CID 14143771) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene.

Molecular Properties

Compound Name(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
PubChem CID14143771
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
SMILESCC(C)(C)C1=C[C@H]2N=C(C(C)(C)C)C[C@@H]12
InChIInChI=1S/C14H23N/c1-13(2,3)10-8-11-9(10)7-12(15-11)14(4,5)6/h8-9,11H,7H2,1-6H3/t9-,11+/m0/s1
InChIKeyBAVQVBYJOLYLQT-GXSJLCMTSA-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'}

Analyze (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene with MolForge

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

Launch Full Analysis

Related Compounds

(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014503
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
2,3,3-trimethyl-5-propan-2-yl-4-propan-2-ylidene-2H-pyrrole
CID 59435177
4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
CID 70894676
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
CID 89973111
2-tert-butyl-3a,7a-dihydro-3H-indole
CID 90295332
3,4,7,9-Tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene
CID 90686485
(4Z)-2-tert-butyl-5-ethyl-4-ethylidene-2,3-dihydropyrrole
CID 90988585
(4Z)-5-hexan-2-yl-4-propylidene-2,3-dihydropyrrole
CID 123365366
(3aZ)-9-methyl-3,5,6,7,8,9-hexahydro-2H-cycloocta[b]pyrrole
CID 123511024

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
The IUPAC name of (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene (CID 14143771) is (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene.
What is the SMILES notation for (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
The canonical SMILES for (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene is CC(C)(C)C1=C[C@H]2N=C(C(C)(C)C)C[C@@H]12.
What is the InChIKey of (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
The InChIKey is BAVQVBYJOLYLQT-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)10-8-11-9(10)7-12(15-11)14(4,5)6/h8-9,11H,7H2,1-6H3/t9-,11+/m0/s1.
What are the key properties of (1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
(1R,5S)-3,6-ditert-butyl-2-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)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene is sourced from PubChem (CID 14143771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).