(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N2O4 — CID 127021469

IUPAC(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-14(2)8-9-21-12-16-10-17(18(13-21)23-16)19(22)20-11-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17+,18-;/m1./s1
InChIKeyUNCGTHMPTKKATG-VYXWTPOFSA-N
MW430.47 g/mol
LogP3.07
Rot. Bonds6

About (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021469) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021469
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](C1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-14(2)8-9-21-12-16-10-17(18(13-21)23-16)19(22)20-11-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17+,18-;/m1./s1
InChIKeyUNCGTHMPTKKATG-VYXWTPOFSA-N
XLogP3.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6S)-3-N-benzyl-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155540278
(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155542677
(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155546389
(1S,5R,6S)-N-benzyl-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155548505
(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155551736
(1S,5R,6S)-3-N-benzyl-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155552817
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155554689
(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155558632
(1S,5R,6S)-N-methyl-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155565762
(1S,5R,6S)-6-N-benzyl-3-N-cyclopentyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155565916
(1S,5R,6S)-N-benzyl-3-(dimethylsulfamoyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155565949

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 127021469) is (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1C[C@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](C1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNCGTHMPTKKATG-VYXWTPOFSA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c1-14(2)8-9-21-12-16-10-17(18(13-21)23-16)19(22)20-11-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17+,18-;/m1./s1.
What are the key properties of (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).