(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C15H18F3N3O7 — CID 154916280

IUPAC(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O5.C2HF3O2/c1-7(2)9-14-8(21-15-9)3-16-5-12(10(17)18)4-13(12,6-16)11(19)20;3-2(4,5)1(6)7/h7H,3-6H2,1-2H3,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;
InChIKeyTYZNSWMNCYLCEA-OEEJBDNKSA-N
MW409.32 g/mol
LogP1.19
Rot. Bonds5

About (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916280) has the molecular formula C15H18F3N3O7 and a molecular weight of 409.32 g/mol. Its IUPAC name is (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916280
Molecular FormulaC15H18F3N3O7
Molecular Weight409.32 g/mol
Exact Mass409.11
IUPAC Name(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O5.C2HF3O2/c1-7(2)9-14-8(21-15-9)3-16-5-12(10(17)18)4-13(12,6-16)11(19)20;3-2(4,5)1(6)7/h7H,3-6H2,1-2H3,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;
InChIKeyTYZNSWMNCYLCEA-OEEJBDNKSA-N
XLogP1.19
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916280) is (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CC(C)c1noc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TYZNSWMNCYLCEA-OEEJBDNKSA-N. The full InChI is InChI=1S/C13H17N3O5.C2HF3O2/c1-7(2)9-14-8(21-15-9)3-16-5-12(10(17)18)4-13(12,6-16)11(19)20;3-2(4,5)1(6)7/h7H,3-6H2,1-2H3,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;.
What are the key properties of (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 409.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).