(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C17H24F3N3O4 — CID 155829772

IUPAC(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nnc(C[C@@H]2OC[C@H]3CN(C4CCC4)CC[C@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-10-16-17-15(20-10)7-14-13-5-6-18(12-3-2-4-12)8-11(13)9-19-14;3-2(4,5)1(6)7/h11-14H,2-9H2,1H3;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyAJMWIFAHNYPPRK-DSNOOMGLSA-N
MW391.39 g/mol
LogP2.44
Rot. Bonds3

About (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155829772) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155829772
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1nnc(C[C@@H]2OC[C@H]3CN(C4CCC4)CC[C@H]32)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-10-16-17-15(20-10)7-14-13-5-6-18(12-3-2-4-12)8-11(13)9-19-14;3-2(4,5)1(6)7/h11-14H,2-9H2,1H3;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyAJMWIFAHNYPPRK-DSNOOMGLSA-N
XLogP2.44
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,3aR,7aR)-5-(cyclopropylmethyl)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155830449
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155859487
(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155860725
(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97474279
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475661
(1R,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475854
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476603
(1S,3aS,7aS)-5-cyclobutyl-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 133141685

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155829772) is (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Cc1nnc(C[C@@H]2OC[C@H]3CN(C4CCC4)CC[C@H]32)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is AJMWIFAHNYPPRK-DSNOOMGLSA-N. The full InChI is InChI=1S/C15H23N3O2.C2HF3O2/c1-10-16-17-15(20-10)7-14-13-5-6-18(12-3-2-4-12)8-11(13)9-19-14;3-2(4,5)1(6)7/h11-14H,2-9H2,1H3;(H,6,7)/t11-,13-,14+;/m1./s1.
What are the key properties of (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-cyclobutyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).