[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C16H26F3N3O6S — CID 155836739

IUPAC[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N3O4S.C2HF3O2/c1-3-22(19,20)17-9-11-8-12(13(10-17)21-11)14(18)16-6-4-15(2)5-7-16;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)/t11-,12+,13-;/m1./s1
InChIKeyQOHZHXUVIOCIGM-YKMYWEBLSA-N
MW445.46 g/mol
LogP-0.17
Rot. Bonds3

About [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155836739) has the molecular formula C16H26F3N3O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155836739
Molecular FormulaC16H26F3N3O6S
Molecular Weight445.46 g/mol
Exact Mass445.15
IUPAC Name[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N3O4S.C2HF3O2/c1-3-22(19,20)17-9-11-8-12(13(10-17)21-11)14(18)16-6-4-15(2)5-7-16;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)/t11-,12+,13-;/m1./s1
InChIKeyQOHZHXUVIOCIGM-YKMYWEBLSA-N
XLogP-0.17
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
CID 155569609
[(1S,5R,6R)-3-butylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133140205
1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
CID 131684083
(1S,5R,6S)-3-ethylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155545809
(1S,5R,6R)-3-ethylsulfonyl-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140181
[(1R,5S,6R)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 124814234
[(1S,5R,6S)-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155565797
azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 121209532
[(1R,5S,6S)-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826747
N-methyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155832550
[(1S,5R,6R)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 133144190
[(1S,5R,6R)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 133140185

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155836739) is [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1C[C@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@@H](C1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QOHZHXUVIOCIGM-YKMYWEBLSA-N. The full InChI is InChI=1S/C14H25N3O4S.C2HF3O2/c1-3-22(19,20)17-9-11-8-12(13(10-17)21-11)14(18)16-6-4-15(2)5-7-16;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)/t11-,12+,13-;/m1./s1.
What are the key properties of [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.46 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-ethylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).