(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid

C13H18F3N3O2S — CID 175846970

IUPAC(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1C[C@H]2CC[C@@H](C1)N2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3S.C2HF3O2/c12-8-5-9-1-2-10(6-8)14(9)7-11-13-3-4-15-11;3-2(4,5)1(6)7/h3-4,8-10H,1-2,5-7,12H2;(H,6,7)/t8?,9-,10+;
InChIKeyYGVMCXIHLCUMBR-NJOOWJKCSA-N
MW337.37 g/mol
LogP2.23
Rot. Bonds2

About (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid

(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 175846970) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID175846970
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
SMILESNC1C[C@H]2CC[C@@H](C1)N2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3S.C2HF3O2/c12-8-5-9-1-2-10(6-8)14(9)7-11-13-3-4-15-11;3-2(4,5)1(6)7/h3-4,8-10H,1-2,5-7,12H2;(H,6,7)/t8?,9-,10+;
InChIKeyYGVMCXIHLCUMBR-NJOOWJKCSA-N
XLogP2.23
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid (CID 175846970) is (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid is NC1C[C@H]2CC[C@@H](C1)N2Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YGVMCXIHLCUMBR-NJOOWJKCSA-N. The full InChI is InChI=1S/C11H17N3S.C2HF3O2/c12-8-5-9-1-2-10(6-8)14(9)7-11-13-3-4-15-11;3-2(4,5)1(6)7/h3-4,8-10H,1-2,5-7,12H2;(H,6,7)/t8?,9-,10+;.
What are the key properties of (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
(1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 337.37 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(1,3-thiazol-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).