3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol

C18H25F2NO4S — CID 75397104

IUPAC3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOCCS(=O)(=O)N1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C18H25F2NO4S/c1-2-25-7-8-26(23,24)21-15-5-6-16(21)12-18(22,11-15)10-13-3-4-14(19)9-17(13)20/h3-4,9,15-16,22H,2,5-8,10-12H2,1H3
InChIKeyQCWCXTJDBPEHNU-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.23
Rot. Bonds7

About 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol

3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 75397104) has the molecular formula C18H25F2NO4S and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID75397104
Molecular FormulaC18H25F2NO4S
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Name3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCOCCS(=O)(=O)N1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C18H25F2NO4S/c1-2-25-7-8-26(23,24)21-15-5-6-16(21)12-18(22,11-15)10-13-3-4-14(19)9-17(13)20/h3-4,9,15-16,22H,2,5-8,10-12H2,1H3
InChIKeyQCWCXTJDBPEHNU-UHFFFAOYSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98259700
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
1-[(2,4-difluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64513612
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
CID 136557959
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 62197513
2-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 98244789
2-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 71908135
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 136556891
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 71908223

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 75397104) is 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol is CCOCCS(=O)(=O)N1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is QCWCXTJDBPEHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO4S/c1-2-25-7-8-26(23,24)21-15-5-6-16(21)12-18(22,11-15)10-13-3-4-14(19)9-17(13)20/h3-4,9,15-16,22H,2,5-8,10-12H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 389.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 75397104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).