1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate

C21H21F2NO3 — CID 58035471

IUPAC1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
SMILESO=C(OC(c1cccc(F)c1)c1ccccc1F)OC1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO3/c22-16-5-3-4-15(12-16)20(17-6-1-2-7-18(17)23)27-21(25)26-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19-20H,8-11,13H2
InChIKeyJCRYWOXCSFXCTD-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.30
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate

1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate (PubChem CID 58035471) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
PubChem CID58035471
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
SMILESO=C(OC(c1cccc(F)c1)c1ccccc1F)OC1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO3/c22-16-5-3-4-15(12-16)20(17-6-1-2-7-18(17)23)27-21(25)26-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19-20H,8-11,13H2
InChIKeyJCRYWOXCSFXCTD-UHFFFAOYSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58579951
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 161033238
bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
CID 66575633
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 66627963
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate
CID 91550212
1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 69274848
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
CID 134280196
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate (CID 58035471) is 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate is O=C(OC(c1cccc(F)c1)c1ccccc1F)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
The InChIKey is JCRYWOXCSFXCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c22-16-5-3-4-15(12-16)20(17-6-1-2-7-18(17)23)27-21(25)26-19-13-24-10-8-14(19)9-11-24/h1-7,12,14,19-20H,8-11,13H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate?
1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate has a molecular weight of 373.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate is sourced from PubChem (CID 58035471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).