(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H31Cl2NO8 — CID 11421038

IUPAC(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23Cl2NO.C6H8O7/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,17+;/m0./s1
InChIKeyZIVJUFNVDKADJT-BEDQTAKTSA-N
MW520.41 g/mol
LogP3.35
Rot. Bonds9

About (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid

(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11421038) has the molecular formula C23H31Cl2NO8 and a molecular weight of 520.41 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11421038
Molecular FormulaC23H31Cl2NO8
Molecular Weight520.41 g/mol
Exact Mass519.14
IUPAC Name(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23Cl2NO.C6H8O7/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,17+;/m0./s1
InChIKeyZIVJUFNVDKADJT-BEDQTAKTSA-N
XLogP3.35
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11421038) is (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZIVJUFNVDKADJT-BEDQTAKTSA-N. The full InChI is InChI=1S/C17H23Cl2NO.C6H8O7/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,17+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid?
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 520.41 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11421038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).