2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid

C19H20F2N2O4 — CID 136556891

IUPAC2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2C3CCC2CC(O)(Cc2ccc(F)cc2F)C3)n1
InChIInChI=1S/C19H20F2N2O4/c20-12-2-1-11(15(21)5-12)6-19(26)7-13-3-4-14(8-19)23(13)9-17-22-16(10-27-17)18(24)25/h1-2,5,10,13-14,26H,3-4,6-9H2,(H,24,25)
InChIKeyMTDYTYGHNHULLA-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.75
Rot. Bonds5

About 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 136556891) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID136556891
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CN2C3CCC2CC(O)(Cc2ccc(F)cc2F)C3)n1
InChIInChI=1S/C19H20F2N2O4/c20-12-2-1-11(15(21)5-12)6-19(26)7-13-3-4-14(8-19)23(13)9-17-22-16(10-27-17)18(24)25/h1-2,5,10,13-14,26H,3-4,6-9H2,(H,24,25)
InChIKeyMTDYTYGHNHULLA-UHFFFAOYSA-N
XLogP2.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
CID 136557959
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
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
[2-[[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051871
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
2-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118471832
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 71908223
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
3-[(2,4-difluorophenyl)methyl]-8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 75397104

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 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) is 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CN2C3CCC2CC(O)(Cc2ccc(F)cc2F)C3)n1.
What is the InChIKey of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is MTDYTYGHNHULLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c20-12-2-1-11(15(21)5-12)6-19(26)7-13-3-4-14(8-19)23(13)9-17-22-16(10-27-17)18(24)25/h1-2,5,10,13-14,26H,3-4,6-9H2,(H,24,25).
What are the key properties of 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 136556891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).