tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid

C14H20Cl4F3NO4 — CID 90964926

IUPACtert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(Cl)Cl.ClCCl.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17Cl2NO2.C2HF3O2.CH2Cl2/c1-6-8-7(11(8,12)13)5-14(6)9(15)16-10(2,3)4;3-2(4,5)1(6)7;2-1-3/h6-8H,5H2,1-4H3;(H,6,7);1H2/t6-,7+,8-;;/m1../s1
InChIKeyPWBPUVBOSNGIOD-ZEQLNYICSA-N
MW465.12 g/mol
LogP5.10
Rot. Bonds

About tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid

tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid (PubChem CID 90964926) has the molecular formula C14H20Cl4F3NO4 and a molecular weight of 465.12 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
PubChem CID90964926
Molecular FormulaC14H20Cl4F3NO4
Molecular Weight465.12 g/mol
Exact Mass463.01
IUPAC Nametert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(Cl)Cl.ClCCl.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17Cl2NO2.C2HF3O2.CH2Cl2/c1-6-8-7(11(8,12)13)5-14(6)9(15)16-10(2,3)4;3-2(4,5)1(6)7;2-1-3/h6-8H,5H2,1-4H3;(H,6,7);1H2/t6-,7+,8-;;/m1../s1
InChIKeyPWBPUVBOSNGIOD-ZEQLNYICSA-N
XLogP5.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.12
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid 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 (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 161302266
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 178126879
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
CID 167994543
tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 135355640
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid (CID 90964926) is tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid is C[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(Cl)Cl.ClCCl.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
The InChIKey is PWBPUVBOSNGIOD-ZEQLNYICSA-N. The full InChI is InChI=1S/C11H17Cl2NO2.C2HF3O2.CH2Cl2/c1-6-8-7(11(8,12)13)5-14(6)9(15)16-10(2,3)4;3-2(4,5)1(6)7;2-1-3/h6-8H,5H2,1-4H3;(H,6,7);1H2/t6-,7+,8-;;/m1../s1.
What are the key properties of tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid?
tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid has a molecular weight of 465.12 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90964926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).