[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate

C16H21FN2O2 — CID 11679149

IUPAC[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
SMILESC[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIInChI=1S/C16H21FN2O2/c1-11(13-4-2-3-5-14(13)17)21-16(20)18-15-10-19-8-6-12(15)7-9-19/h2-5,11-12,15H,6-10H2,1H3,(H,18,20)/t11-,15+/m0/s1
InChIKeyHQYLURGLNKLOQJ-XHDPSFHLSA-N
MW292.35 g/mol
LogP2.71
Rot. Bonds3

About [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate

[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate (PubChem CID 11679149) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
PubChem CID11679149
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
SMILESC[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIInChI=1S/C16H21FN2O2/c1-11(13-4-2-3-5-14(13)17)21-16(20)18-15-10-19-8-6-12(15)7-9-19/h2-5,11-12,15H,6-10H2,1H3,(H,18,20)/t11-,15+/m0/s1
InChIKeyHQYLURGLNKLOQJ-XHDPSFHLSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate with MolForge

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Related Compounds

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
thiophen-2-yl N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69351700
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 18181740
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-ethoxybenzamide
CID 68666556
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 69274848
(5-phenylthiophen-2-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69301942
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
CID 61173160
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-propan-2-ylindole-3-carboxamide
CID 97266405

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
The IUPAC name of [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate (CID 11679149) is [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate.
What is the SMILES notation for [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
The canonical SMILES for [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate is C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F.
What is the InChIKey of [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
The InChIKey is HQYLURGLNKLOQJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11(13-4-2-3-5-14(13)17)21-16(20)18-15-10-19-8-6-12(15)7-9-19/h2-5,11-12,15H,6-10H2,1H3,(H,18,20)/t11-,15+/m0/s1.
What are the key properties of [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate?
[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate has a molecular weight of 292.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate is sourced from PubChem (CID 11679149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).