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

C16H25F3N2O4 — CID 164785131

IUPACmethyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-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](NC(=O)C(F)(F)F)C(C)C)C2(C)C
InChIInChI=1S/C16H25F3N2O4/c1-7(2)10(20-14(24)16(17,18)19)12(22)21-6-8-9(15(8,3)4)11(21)13(23)25-5/h7-12,22H,6H2,1-5H3,(H,20,24)/t8-,9-,10-,11-,12?/m0/s1
InChIKeyKOJOOFBNWIJVCU-IUCLWQNPSA-N
MW366.38 g/mol
LogP1.14
Rot. Bonds5

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

methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 164785131) has the molecular formula C16H25F3N2O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID164785131
Molecular FormulaC16H25F3N2O4
Molecular Weight366.38 g/mol
Exact Mass366.18
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-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](NC(=O)C(F)(F)F)C(C)C)C2(C)C
InChIInChI=1S/C16H25F3N2O4/c1-7(2)10(20-14(24)16(17,18)19)12(22)21-6-8-9(15(8,3)4)11(21)13(23)25-5/h7-12,22H,6H2,1-5H3,(H,20,24)/t8-,9-,10-,11-,12?/m0/s1
InChIKeyKOJOOFBNWIJVCU-IUCLWQNPSA-N
XLogP1.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-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)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 164785131) is methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-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](NC(=O)C(F)(F)F)C(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is KOJOOFBNWIJVCU-IUCLWQNPSA-N. The full InChI is InChI=1S/C16H25F3N2O4/c1-7(2)10(20-14(24)16(17,18)19)12(22)21-6-8-9(15(8,3)4)11(21)13(23)25-5/h7-12,22H,6H2,1-5H3,(H,20,24)/t8-,9-,10-,11-,12?/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-1-hydroxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 164785131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).