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

C21H29F3N4O5 — CID 127021304

IUPAC(1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O3.C2HF3O2/c1-22(2)9-8-20-18(24)16-10-15-12-23(13-17(16)26-15)19(25)21-11-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3,(H,20,24)(H,21,25);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyMBGQGVARVYESSV-UNLWNTODSA-N
MW474.48 g/mol
LogP1.30
Rot. Bonds6

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

(1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021304) has the molecular formula C21H29F3N4O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021304
Molecular FormulaC21H29F3N4O5
Molecular Weight474.48 g/mol
Exact Mass474.21
IUPAC Name(1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O3.C2HF3O2/c1-22(2)9-8-20-18(24)16-10-15-12-23(13-17(16)26-15)19(25)21-11-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3,(H,20,24)(H,21,25);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyMBGQGVARVYESSV-UNLWNTODSA-N
XLogP1.30
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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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)-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)-N-[(2-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155555770
(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)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155560815
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (CID 127021304) is (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1O2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MBGQGVARVYESSV-UNLWNTODSA-N. The full InChI is InChI=1S/C19H28N4O3.C2HF3O2/c1-22(2)9-8-20-18(24)16-10-15-12-23(13-17(16)26-15)19(25)21-11-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,15-17H,8-13H2,1-2H3,(H,20,24)(H,21,25);(H,6,7)/t15-,16+,17-;/m1./s1.
What are the key properties of (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
(1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).