tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H22BrClN2O2 — CID 107238808

IUPACtert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H22BrClN2O2/c1-17(2,3)23-16(22)21-8-11-12(9-21)15(11)20-7-10-4-5-14(19)13(18)6-10/h4-6,11-12,15,20H,7-9H2,1-3H3
InChIKeyJHDHFKDKXDAFJG-UHFFFAOYSA-N
MW401.73 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238808) has the molecular formula C17H22BrClN2O2 and a molecular weight of 401.73 g/mol. Its IUPAC name is tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238808
Molecular FormulaC17H22BrClN2O2
Molecular Weight401.73 g/mol
Exact Mass400.06
IUPAC Nametert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H22BrClN2O2/c1-17(2,3)23-16(22)21-8-11-12(9-21)15(11)20-7-10-4-5-14(19)13(18)6-10/h4-6,11-12,15,20H,7-9H2,1-3H3
InChIKeyJHDHFKDKXDAFJG-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate 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

tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238599
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238541
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 6-[(4,5-dibromofuran-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238791
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238468
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238373
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238808) is tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JHDHFKDKXDAFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN2O2/c1-17(2,3)23-16(22)21-8-11-12(9-21)15(11)20-7-10-4-5-14(19)13(18)6-10/h4-6,11-12,15,20H,7-9H2,1-3H3.
What are the key properties of tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 401.73 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).