bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate

C21H22F2N2O2 — CID 66575633

IUPACbis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
SMILESO=C(N[C@H]1CN2CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O2/c22-17-5-1-3-15(11-17)20(16-4-2-6-18(23)12-16)27-21(26)24-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19-20H,7-10,13H2,(H,24,26)/t19-/m0/s1
InChIKeyNUWGKDYRKABNTJ-IBGZPJMESA-N
MW372.42 g/mol
LogP3.87
Rot. Bonds4

About bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate

bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate (PubChem CID 66575633) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
PubChem CID66575633
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namebis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
SMILESO=C(N[C@H]1CN2CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O2/c22-17-5-1-3-15(11-17)20(16-4-2-6-18(23)12-16)27-21(26)24-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19-20H,7-10,13H2,(H,24,26)/t19-/m0/s1
InChIKeyNUWGKDYRKABNTJ-IBGZPJMESA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 161033238
[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
CID 11679149
1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58035471
[(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
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-fluorophenoxy)-1,3-oxazole-2-carboxamide
CID 70025865
thiophen-2-yl N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69351700
(5-phenylthiophen-2-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69301942
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
CID 134280196
(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine
CID 129083414
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
The IUPAC name of bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate (CID 66575633) is bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate.
What is the SMILES notation for bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
The canonical SMILES for bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate is O=C(N[C@H]1CN2CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
The InChIKey is NUWGKDYRKABNTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-17-5-1-3-15(11-17)20(16-4-2-6-18(23)12-16)27-21(26)24-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19-20H,7-10,13H2,(H,24,26)/t19-/m0/s1.
What are the key properties of bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate has a molecular weight of 372.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate is sourced from PubChem (CID 66575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).