(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene

C14H23N — CID 12014503

IUPAC(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
SMILESCC(C)(C)C1=C[C@H]2[C@@H]1N=C[C@@H]2C(C)(C)C
InChIInChI=1S/C14H23N/c1-13(2,3)10-7-9-11(14(4,5)6)8-15-12(9)10/h7-9,11-12H,1-6H3/t9-,11+,12+/m1/s1
InChIKeyQCCHNROOAZHXFJ-USWWRNFRSA-N
MW205.34 g/mol
LogP3.70
Rot. Bonds

About (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene

(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene (PubChem CID 12014503) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene.

Molecular Properties

Compound Name(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
PubChem CID12014503
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
SMILESCC(C)(C)C1=C[C@H]2[C@@H]1N=C[C@@H]2C(C)(C)C
InChIInChI=1S/C14H23N/c1-13(2,3)10-7-9-11(14(4,5)6)8-15-12(9)10/h7-9,11-12H,1-6H3/t9-,11+,12+/m1/s1
InChIKeyQCCHNROOAZHXFJ-USWWRNFRSA-N
XLogP3.70
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 ≤ 53.70
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

(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
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
N-methyl-1-(2,4,6-trimethyl-2-bicyclo[3.2.0]hept-3-enyl)methanimine
CID 89229664
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
CID 89973111
3,4,7,9-Tetramethyl-2-azabicyclo[5.2.0]nona-2,8-diene
CID 90686485
2-(3-Ethyl-4,5-dimethylcyclohexen-1-yl)-2,5-dihydropyridine
CID 91334885
2-[1-(1-Ethylcyclobutyl)butan-2-yl]-5-propan-2-yl-2,3-dihydropyridine
CID 91551985
3-Butylidene-2-(2-methylbutyl)-2,4-dihydroazepine
CID 123139562
3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine
CID 123199977
N-(2-but-2-en-2-yl-1,2-diethyl-3-methylidenecyclobutyl)ethanimine
CID 123422222
3-(2-methylhexan-2-yl)-3a,7a-dihydro-3H-indole
CID 123769378

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
The IUPAC name of (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene (CID 12014503) is (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene.
What is the SMILES notation for (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
The canonical SMILES for (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene is CC(C)(C)C1=C[C@H]2[C@@H]1N=C[C@@H]2C(C)(C)C.
What is the InChIKey of (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
The InChIKey is QCCHNROOAZHXFJ-USWWRNFRSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)10-7-9-11(14(4,5)6)8-15-12(9)10/h7-9,11-12H,1-6H3/t9-,11+,12+/m1/s1.
What are the key properties of (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene?
(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene has a molecular weight of 205.34 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene is sourced from PubChem (CID 12014503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).