[(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C15H26F3N3O3 — CID 66874348

IUPAC[(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C(=O)[C@H]2C[C@@H](N)C2(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H25N3O.C2HF3O2/c1-4-15-5-7-16(8-6-15)12(17)10-9-11(14)13(10,2)3;3-2(4,5)1(6)7/h10-11H,4-9,14H2,1-3H3;(H,6,7)/t10-,11-;/m1./s1
InChIKeyBGSHACZELWEILJ-NDXYWBNTSA-N
MW353.39 g/mol
LogP1.16
Rot. Bonds2

About [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 66874348) has the molecular formula C15H26F3N3O3 and a molecular weight of 353.39 g/mol. Its IUPAC name is [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID66874348
Molecular FormulaC15H26F3N3O3
Molecular Weight353.39 g/mol
Exact Mass353.19
IUPAC Name[(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C(=O)[C@H]2C[C@@H](N)C2(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H25N3O.C2HF3O2/c1-4-15-5-7-16(8-6-15)12(17)10-9-11(14)13(10,2)3;3-2(4,5)1(6)7/h10-11H,4-9,14H2,1-3H3;(H,6,7)/t10-,11-;/m1./s1
InChIKeyBGSHACZELWEILJ-NDXYWBNTSA-N
XLogP1.16
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 66874348) is [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCN1CCN(C(=O)[C@H]2C[C@@H](N)C2(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BGSHACZELWEILJ-NDXYWBNTSA-N. The full InChI is InChI=1S/C13H25N3O.C2HF3O2/c1-4-15-5-7-16(8-6-15)12(17)10-9-11(14)13(10,2)3;3-2(4,5)1(6)7/h10-11H,4-9,14H2,1-3H3;(H,6,7)/t10-,11-;/m1./s1.
What are the key properties of [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 353.39 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-amino-2,2-dimethylcyclobutyl]-(4-ethylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66874348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).