(1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C15H20F3N3O5 — CID 167877305

IUPAC(1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1nc(N[C@@H]2C[C@H]3C[C@@]3(C(=O)O)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3.C2HF3O2/c1-12(2,3)9-15-11(16-19-9)14-8-4-7-5-13(7,6-8)10(17)18;3-2(4,5)1(6)7/h7-8H,4-6H2,1-3H3,(H,14,16)(H,17,18);(H,6,7)/t7-,8+,13+;/m0./s1
InChIKeyODHYFHRKNCKQRE-YJNQPJCNSA-N
MW379.34 g/mol
LogP2.67
Rot. Bonds3

About (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

(1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167877305) has the molecular formula C15H20F3N3O5 and a molecular weight of 379.34 g/mol. Its IUPAC name is (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167877305
Molecular FormulaC15H20F3N3O5
Molecular Weight379.34 g/mol
Exact Mass379.14
IUPAC Name(1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1nc(N[C@@H]2C[C@H]3C[C@@]3(C(=O)O)C2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3.C2HF3O2/c1-12(2,3)9-15-11(16-19-9)14-8-4-7-5-13(7,6-8)10(17)18;3-2(4,5)1(6)7/h7-8H,4-6H2,1-3H3,(H,14,16)(H,17,18);(H,6,7)/t7-,8+,13+;/m0./s1
InChIKeyODHYFHRKNCKQRE-YJNQPJCNSA-N
XLogP2.67
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167877305) is (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)c1nc(N[C@@H]2C[C@H]3C[C@@]3(C(=O)O)C2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ODHYFHRKNCKQRE-YJNQPJCNSA-N. The full InChI is InChI=1S/C13H19N3O3.C2HF3O2/c1-12(2,3)9-15-11(16-19-9)14-8-4-7-5-13(7,6-8)10(17)18;3-2(4,5)1(6)7/h7-8H,4-6H2,1-3H3,(H,14,16)(H,17,18);(H,6,7)/t7-,8+,13+;/m0./s1.
What are the key properties of (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 379.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167877305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).