[(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

C21H27F3N2O5 — CID 155826747

IUPAC[(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
SMILESCc1cccc(CN2C[C@H]3C[C@H](C(=O)N4CCOCC4)[C@@H](C2)O3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-2-4-15(9-14)11-20-12-16-10-17(18(13-20)24-16)19(22)21-5-7-23-8-6-21;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t16-,17+,18-;/m1./s1
InChIKeyIRHCUPSNSVIWAA-VYXWTPOFSA-N
MW444.45 g/mol
LogP2.08
Rot. Bonds3

About [(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

[(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 (PubChem CID 155826747) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155826747
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name[(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
SMILESCc1cccc(CN2C[C@H]3C[C@H](C(=O)N4CCOCC4)[C@@H](C2)O3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-2-4-15(9-14)11-20-12-16-10-17(18(13-20)24-16)19(22)21-5-7-23-8-6-21;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t16-,17+,18-;/m1./s1
InChIKeyIRHCUPSNSVIWAA-VYXWTPOFSA-N
XLogP2.08
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(1R,5S,6R)-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 124811526
[1-[(3-methylphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25249252
(1R,5S,6S)-3-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155845034
(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155900958
(1R,5S,6S)-3-[(4-methylphenyl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851078
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850095
[(1S,5R,6R)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 133140185
N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155844592
(1R,5S,6S)-N-benzyl-3-[(4-methoxyphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155859930
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(CN2C[C@H]3C[C@H](C(=O)N4CCOCC4)[C@@H](C2)O3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is IRHCUPSNSVIWAA-VYXWTPOFSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-2-4-15(9-14)11-20-12-16-10-17(18(13-20)24-16)19(22)21-5-7-23-8-6-21;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t16-,17+,18-;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155826747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).