1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate

C19H21FN2O2S — CID 69274848

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate
SMILESO=C(NC(c1cccs1)c1ccccc1F)OC1CN2CCC1CC2
InChIInChI=1S/C19H21FN2O2S/c20-15-5-2-1-4-14(15)18(17-6-3-11-25-17)21-19(23)24-16-12-22-9-7-13(16)8-10-22/h1-6,11,13,16,18H,7-10,12H2,(H,21,23)
InChIKeyYCNHZQDMSZJOIA-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.80
Rot. Bonds4

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

1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate (PubChem CID 69274848) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate
PubChem CID69274848
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate
SMILESO=C(NC(c1cccs1)c1ccccc1F)OC1CN2CCC1CC2
InChIInChI=1S/C19H21FN2O2S/c20-15-5-2-1-4-14(15)18(17-6-3-11-25-17)21-19(23)24-16-12-22-9-7-13(16)8-10-22/h1-6,11,13,16,18H,7-10,12H2,(H,21,23)
InChIKeyYCNHZQDMSZJOIA-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
CID 70651732
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 N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
CID 134280005
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-1,3-thiazol-4-yl]carbamate
CID 59291481
N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43763538
[(1S)-1-(2-fluorophenyl)ethyl] N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
CID 11679149

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate (CID 69274848) is 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate is O=C(NC(c1cccs1)c1ccccc1F)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate?
The InChIKey is YCNHZQDMSZJOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c20-15-5-2-1-4-14(15)18(17-6-3-11-25-17)21-19(23)24-16-12-22-9-7-13(16)8-10-22/h1-6,11,13,16,18H,7-10,12H2,(H,21,23).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate has a molecular weight of 360.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 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 N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate is sourced from PubChem (CID 69274848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).