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

C19H27Cl4F3N2O6 — CID 161302266

IUPACtert-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
SMILESC[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(Cl)Cl.O=C(O)C(F)(F)F.O=C(O)[C@H]1NC[C@H]2[C@@H]1C2(Cl)Cl.[H][H]
InChIInChI=1S/C11H17Cl2NO2.C6H7Cl2NO2.C2HF3O2.H2/c1-6-8-7(11(8,12)13)5-14(6)9(15)16-10(2,3)4;7-6(8)2-1-9-4(3(2)6)5(10)11;3-2(4,5)1(6)7;/h6-8H,5H2,1-4H3;2-4,9H,1H2,(H,10,11);(H,6,7);1H/t6-,7+,8-;2-,3-,4-;;/m10../s1
InChIKeyYTBJAABZROZAAK-HNFTUYPQSA-N
MW578.24 g/mol
LogP4.39
Rot. Bonds1

About 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

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 (PubChem CID 161302266) has the molecular formula C19H27Cl4F3N2O6 and a molecular weight of 578.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161302266
Molecular FormulaC19H27Cl4F3N2O6
Molecular Weight578.24 g/mol
Exact Mass576.06
IUPAC Nametert-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
SMILESC[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(Cl)Cl.O=C(O)C(F)(F)F.O=C(O)[C@H]1NC[C@H]2[C@@H]1C2(Cl)Cl.[H][H]
InChIInChI=1S/C11H17Cl2NO2.C6H7Cl2NO2.C2HF3O2.H2/c1-6-8-7(11(8,12)13)5-14(6)9(15)16-10(2,3)4;7-6(8)2-1-9-4(3(2)6)5(10)11;3-2(4,5)1(6)7;/h6-8H,5H2,1-4H3;2-4,9H,1H2,(H,10,11);(H,6,7);1H/t6-,7+,8-;2-,3-,4-;;/m10../s1
InChIKeyYTBJAABZROZAAK-HNFTUYPQSA-N
XLogP4.39
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.24
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
(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 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
CID 167994543
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 154574539
tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 135355640
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl 4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 83850088
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

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;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;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;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 161302266) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@@H]2[C@H](CN1C(=O)OC(C)(C)C)C2(Cl)Cl.O=C(O)C(F)(F)F.O=C(O)[C@H]1NC[C@H]2[C@@H]1C2(Cl)Cl.[H][H].
What is the InChIKey of 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?
The InChIKey is YTBJAABZROZAAK-HNFTUYPQSA-N. The full InChI is InChI=1S/C11H17Cl2NO2.C6H7Cl2NO2.C2HF3O2.H2/c1-6-8-7(11(8,12)13)5-14(6)9(15)16-10(2,3)4;7-6(8)2-1-9-4(3(2)6)5(10)11;3-2(4,5)1(6)7;/h6-8H,5H2,1-4H3;2-4,9H,1H2,(H,10,11);(H,6,7);1H/t6-,7+,8-;2-,3-,4-;;/m10../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;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 578.24 g/mol, XLogP of 4.39, 1 rotatable bonds, 3 hydrogen bond donors, and 5 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;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161302266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).