(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C17H22F2N2O2 — CID 98262122

IUPAC(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C17H22F2N2O2/c1-2-20-16(22)21-13-5-6-14(21)10-17(23,9-13)8-11-3-4-12(18)7-15(11)19/h3-4,7,13-14,23H,2,5-6,8-10H2,1H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyGFXUDFIYKYYVHY-KBPBESRZSA-N
MW324.37 g/mol
LogP2.59
Rot. Bonds3

About (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 98262122) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID98262122
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C17H22F2N2O2/c1-2-20-16(22)21-13-5-6-14(21)10-17(23,9-13)8-11-3-4-12(18)7-15(11)19/h3-4,7,13-14,23H,2,5-6,8-10H2,1H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyGFXUDFIYKYYVHY-KBPBESRZSA-N
XLogP2.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 71908223
3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 75397104
1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 166191466
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
CID 136557959
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
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
(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98259700
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]-1,3-oxazole-4-carboxylic acid
CID 136556891
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 62197513

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 98262122) is (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is CCNC(=O)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2.
What is the InChIKey of (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is GFXUDFIYKYYVHY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-2-20-16(22)21-13-5-6-14(21)10-17(23,9-13)8-11-3-4-12(18)7-15(11)19/h3-4,7,13-14,23H,2,5-6,8-10H2,1H3,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 324.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 98262122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).