8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H41FN2O8 — CID 171671393

IUPAC8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)(CN1CCCC1)CN1C2CCC1CC(O)(c1ccccc1F)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H33FN2O.C6H8O7/c1-21(2,15-24-11-5-6-12-24)16-25-17-9-10-18(25)14-22(26,13-17)19-7-3-4-8-20(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-8,17-18,26H,5-6,9-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUDMVTWOMQQSUGU-UHFFFAOYSA-N
MW552.64 g/mol
LogP2.51
Rot. Bonds10

About 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671393) has the molecular formula C28H41FN2O8 and a molecular weight of 552.64 g/mol. Its IUPAC name is 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671393
Molecular FormulaC28H41FN2O8
Molecular Weight552.64 g/mol
Exact Mass552.28
IUPAC Name8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)(CN1CCCC1)CN1C2CCC1CC(O)(c1ccccc1F)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H33FN2O.C6H8O7/c1-21(2,15-24-11-5-6-12-24)16-25-17-9-10-18(25)14-22(26,13-17)19-7-3-4-8-20(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-8,17-18,26H,5-6,9-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUDMVTWOMQQSUGU-UHFFFAOYSA-N
XLogP2.51
TPSA158.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671388
8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700623
3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671518
(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51499291
3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671575
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671514
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955171
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 1446836
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137112
1-(2,2-dimethyl-3-piperidin-1-ylpropyl)-4-(2-methoxyphenyl)piperidin-4-ol
CID 46965801
1-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-2-one
CID 3228845

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671393) is 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)(CN1CCCC1)CN1C2CCC1CC(O)(c1ccccc1F)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UDMVTWOMQQSUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O.C6H8O7/c1-21(2,15-24-11-5-6-12-24)16-25-17-9-10-18(25)14-22(26,13-17)19-7-3-4-8-20(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-8,17-18,26H,5-6,9-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 2.51, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).