(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C22H22F3NO7 — CID 154916268

IUPAC(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc2ccccc2c1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21NO5.C2HF3O2/c1-2-26-16-8-7-13-5-3-4-6-14(13)15(16)9-21-11-19(17(22)23)10-20(19,12-21)18(24)25;3-2(4,5)1(6)7/h3-8H,2,9-12H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t19-,20+;
InChIKeyBAYNXJJJIUTNBY-AMDBCLDASA-N
MW469.41 g/mol
LogP3.23
Rot. Bonds6

About (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916268) has the molecular formula C22H22F3NO7 and a molecular weight of 469.41 g/mol. Its IUPAC name is (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916268
Molecular FormulaC22H22F3NO7
Molecular Weight469.41 g/mol
Exact Mass469.13
IUPAC Name(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc2ccccc2c1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21NO5.C2HF3O2/c1-2-26-16-8-7-13-5-3-4-6-14(13)15(16)9-21-11-19(17(22)23)10-20(19,12-21)18(24)25;3-2(4,5)1(6)7/h3-8H,2,9-12H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t19-,20+;
InChIKeyBAYNXJJJIUTNBY-AMDBCLDASA-N
XLogP3.23
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-ethoxynaphthalen-1-yl)methyl]piperidine
CID 141150961
(3S,4S)-1-[(2-ethoxynaphthalen-1-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135094948
(4aS,8aS)-7-[(2-ethoxynaphthalen-1-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134696282
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918422
(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916060
1-benzyl-2-ethoxynaphthalene
CID 12064074
3-[(2-ethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 102536565
1-(2-ethoxyphenyl)-4-[(2-methoxynaphthalen-1-yl)methyl]piperazine
CID 1376192
(1S,5R)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 171321422
ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244101
2-[(2-ethoxynaphthalen-1-yl)methoxymethyl]-2-methylaziridine
CID 142285883

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916268) is (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CCOc1ccc2ccccc2c1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BAYNXJJJIUTNBY-AMDBCLDASA-N. The full InChI is InChI=1S/C20H21NO5.C2HF3O2/c1-2-26-16-8-7-13-5-3-4-6-14(13)15(16)9-21-11-19(17(22)23)10-20(19,12-21)18(24)25;3-2(4,5)1(6)7/h3-8H,2,9-12H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t19-,20+;.
What are the key properties of (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 469.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2-ethoxynaphthalen-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).