[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate

C19H22N2O2S — CID 141314579

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1ccsc1)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c22-19(23-17-12-21-9-6-14(17)7-10-21)18(15-4-2-1-3-5-15)20-16-8-11-24-13-16/h1-5,8,11,13-14,17-18,20H,6-7,9-10,12H2/t17-,18?/m0/s1
InChIKeyLAOSBSMFGMSAKN-ZENAZSQFSA-N
MW342.46 g/mol
LogP3.54
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate (PubChem CID 141314579) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
PubChem CID141314579
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1ccsc1)c1ccccc1
InChIInChI=1S/C19H22N2O2S/c22-19(23-17-12-21-9-6-14(17)7-10-21)18(15-4-2-1-3-5-15)20-16-8-11-24-13-16/h1-5,8,11,13-14,17-18,20H,6-7,9-10,12H2/t17-,18?/m0/s1
InChIKeyLAOSBSMFGMSAKN-ZENAZSQFSA-N
XLogP3.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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] 2-[(2-carbamoylthiophen-3-yl)amino]-2-phenylacetate
CID 54763973
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 46840421
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-[3-(trifluoromethoxy)anilino]acetate
CID 59401212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate (CID 141314579) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate is O=C(O[C@H]1CN2CCC1CC2)C(Nc1ccsc1)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate?
The InChIKey is LAOSBSMFGMSAKN-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-19(23-17-12-21-9-6-14(17)7-10-21)18(15-4-2-1-3-5-15)20-16-8-11-24-13-16/h1-5,8,11,13-14,17-18,20H,6-7,9-10,12H2/t17-,18?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate has a molecular weight of 342.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate is sourced from PubChem (CID 141314579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).