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

C18H25F3N2O5 — CID 167481521

IUPAC(1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC[C@@H](OC1CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C18H25F3N2O5/c1-8(28-9-5-4-6-9)12(22-16(27)18(19,20)21)14(24)23-7-10-11(17(10,2)3)13(23)15(25)26/h8-13H,4-7H2,1-3H3,(H,22,27)(H,25,26)/t8-,10+,11+,12+,13+/m1/s1
InChIKeyGWOFCWXSZOJEHT-QFEZGCEISA-N
MW406.40 g/mol
LogP1.56
Rot. Bonds6

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

(1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 167481521) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID167481521
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name(1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC[C@@H](OC1CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C18H25F3N2O5/c1-8(28-9-5-4-6-9)12(22-16(27)18(19,20)21)14(24)23-7-10-11(17(10,2)3)13(23)15(25)26/h8-13H,4-7H2,1-3H3,(H,22,27)(H,25,26)/t8-,10+,11+,12+,13+/m1/s1
InChIKeyGWOFCWXSZOJEHT-QFEZGCEISA-N
XLogP1.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 167481521) is (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is C[C@@H](OC1CCC1)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is GWOFCWXSZOJEHT-QFEZGCEISA-N. The full InChI is InChI=1S/C18H25F3N2O5/c1-8(28-9-5-4-6-9)12(22-16(27)18(19,20)21)14(24)23-7-10-11(17(10,2)3)13(23)15(25)26/h8-13H,4-7H2,1-3H3,(H,22,27)(H,25,26)/t8-,10+,11+,12+,13+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S,3R)-3-cyclobutyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 167481521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).