4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene

C14H23N — CID 101141415

IUPAC4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene
SMILESCC(C)(C)C1=CCC2C(C(C)(C)C)=NC12
InChIInChI=1S/C14H23N/c1-13(2,3)10-8-7-9-11(10)15-12(9)14(4,5)6/h8-9,11H,7H2,1-6H3
InChIKeyDPRYDIOVQDSKLQ-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.85
Rot. Bonds

About 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene

4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene (PubChem CID 101141415) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene.

Molecular Properties

Compound Name4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene
PubChem CID101141415
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene
SMILESCC(C)(C)C1=CCC2C(C(C)(C)C)=NC12
InChIInChI=1S/C14H23N/c1-13(2,3)10-8-7-9-11(10)15-12(9)14(4,5)6/h8-9,11H,7H2,1-6H3
InChIKeyDPRYDIOVQDSKLQ-UHFFFAOYSA-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-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

Frequently Asked Questions

What is the IUPAC name of 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene?
The IUPAC name of 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene (CID 101141415) is 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene.
What is the SMILES notation for 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene?
The canonical SMILES for 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene is CC(C)(C)C1=CCC2C(C(C)(C)C)=NC12.
What is the InChIKey of 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene?
The InChIKey is DPRYDIOVQDSKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)10-8-7-9-11(10)15-12(9)14(4,5)6/h8-9,11H,7H2,1-6H3.
What are the key properties of 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene?
4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-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 4,7-ditert-butyl-6-azabicyclo[3.2.0]hepta-3,6-diene is sourced from PubChem (CID 101141415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).