3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C20H29FN2O2 — CID 138018753

IUPAC3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)(O)c1ccc(CNC(=O)N2C3CCC2CC(CCF)C3)cc1
InChIInChI=1S/C20H29FN2O2/c1-20(2,25)16-5-3-14(4-6-16)13-22-19(24)23-17-7-8-18(23)12-15(11-17)9-10-21/h3-6,15,17-18,25H,7-13H2,1-2H3,(H,22,24)
InChIKeyRDMAAHCAVZBASU-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.73
Rot. Bonds5

About 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138018753) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID138018753
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)(O)c1ccc(CNC(=O)N2C3CCC2CC(CCF)C3)cc1
InChIInChI=1S/C20H29FN2O2/c1-20(2,25)16-5-3-14(4-6-16)13-22-19(24)23-17-7-8-18(23)12-15(11-17)9-10-21/h3-6,15,17-18,25H,7-13H2,1-2H3,(H,22,24)
InChIKeyRDMAAHCAVZBASU-UHFFFAOYSA-N
XLogP3.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide
CID 138018751
4-(benzenesulfonamidomethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 68813828
(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124735645
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 99823913
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
(1S,5R)-3-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 164785292
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121178356

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138018753) is 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CC(C)(O)c1ccc(CNC(=O)N2C3CCC2CC(CCF)C3)cc1.
What is the InChIKey of 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is RDMAAHCAVZBASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-20(2,25)16-5-3-14(4-6-16)13-22-19(24)23-17-7-8-18(23)12-15(11-17)9-10-21/h3-6,15,17-18,25H,7-13H2,1-2H3,(H,22,24).
What are the key properties of 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 348.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138018753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).