methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C18H27F3N2O4 — CID 170057171

IUPACmethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N(C)C(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C18H27F3N2O4/c1-16(2,3)12(22(6)15(26)18(19,20)21)13(24)23-8-9-10(17(9,4)5)11(23)14(25)27-7/h9-12H,8H2,1-7H3/t9-,10-,11-,12+/m0/s1
InChIKeyFYQDWGMMSJZSHU-FIQHERPVSA-N
MW392.42 g/mol
LogP2.08
Rot. Bonds3

About methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 170057171) has the molecular formula C18H27F3N2O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID170057171
Molecular FormulaC18H27F3N2O4
Molecular Weight392.42 g/mol
Exact Mass392.19
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N(C)C(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C18H27F3N2O4/c1-16(2,3)12(22(6)15(26)18(19,20)21)13(24)23-8-9-10(17(9,4)5)11(23)14(25)27-7/h9-12H,8H2,1-7H3/t9-,10-,11-,12+/m0/s1
InChIKeyFYQDWGMMSJZSHU-FIQHERPVSA-N
XLogP2.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 170057171) is methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N(C)C(=O)C(F)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FYQDWGMMSJZSHU-FIQHERPVSA-N. The full InChI is InChI=1S/C18H27F3N2O4/c1-16(2,3)12(22(6)15(26)18(19,20)21)13(24)23-8-9-10(17(9,4)5)11(23)14(25)27-7/h9-12H,8H2,1-7H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 170057171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).