1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide

C17H24N4O — CID 174824411

IUPAC1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide
SMILESC1CN2CCC1C2.CC(C)(C)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O.C6H11N/c1-11(2,3)9-6-4-8(5-7-9)10(15)13-14-12;1-3-7-4-2-6(1)5-7/h4-7H,1-3H3;6H,1-5H2
InChIKeyRBMJLMBVIIUAAK-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.15
Rot. Bonds1

About 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide

1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide (PubChem CID 174824411) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide
PubChem CID174824411
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide
SMILESC1CN2CCC1C2.CC(C)(C)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O.C6H11N/c1-11(2,3)9-6-4-8(5-7-9)10(15)13-14-12;1-3-7-4-2-6(1)5-7/h4-7H,1-3H3;6H,1-5H2
InChIKeyRBMJLMBVIIUAAK-UHFFFAOYSA-N
XLogP4.15
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide 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

(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
4-(4-carbonazidoylphenyl)benzoyl azide
CID 101036064
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124760499
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
4-ethylbenzoyl azide
CID 43307154
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide?
The IUPAC name of 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide (CID 174824411) is 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide?
The canonical SMILES for 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide is C1CN2CCC1C2.CC(C)(C)c1ccc(C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide?
The InChIKey is RBMJLMBVIIUAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C6H11N/c1-11(2,3)9-6-4-8(5-7-9)10(15)13-14-12;1-3-7-4-2-6(1)5-7/h4-7H,1-3H3;6H,1-5H2.
What are the key properties of 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide?
1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide has a molecular weight of 300.41 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptane;4-tert-butylbenzoyl azide is sourced from PubChem (CID 174824411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).