[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane

C23H36N2O2 — CID 160770790

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
SMILESCC.O=C(O[C@H]1CN2CCC1CC2)C(NC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H30N2O2.C2H6/c24-21(25-19-15-23-13-11-16(19)12-14-23)20(17-7-3-1-4-8-17)22-18-9-5-2-6-10-18;1-2/h1,3-4,7-8,16,18-20,22H,2,5-6,9-15H2;1-2H3/t19-,20?;/m0./s1
InChIKeyRZHBYHRTVKWOQC-CQLADDOKSA-N
MW372.55 g/mol
LogP4.31
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane (PubChem CID 160770790) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
PubChem CID160770790
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
SMILESCC.O=C(O[C@H]1CN2CCC1CC2)C(NC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H30N2O2.C2H6/c24-21(25-19-15-23-13-11-16(19)12-14-23)20(17-7-3-1-4-8-17)22-18-9-5-2-6-10-18;1-2/h1,3-4,7-8,16,18-20,22H,2,5-6,9-15H2;1-2H3/t19-,20?;/m0./s1
InChIKeyRZHBYHRTVKWOQC-CQLADDOKSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 46840421
1-azabicyclo[2.2.2]octan-3-yl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetate
CID 67605948
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
[(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-carbamoylthiophen-3-yl)amino]-2-phenylacetate
CID 54763973
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane (CID 160770790) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane is CC.O=C(O[C@H]1CN2CCC1CC2)C(NC1CCCCC1)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane?
The InChIKey is RZHBYHRTVKWOQC-CQLADDOKSA-N. The full InChI is InChI=1S/C21H30N2O2.C2H6/c24-21(25-19-15-23-13-11-16(19)12-14-23)20(17-7-3-1-4-8-17)22-18-9-5-2-6-10-18;1-2/h1,3-4,7-8,16,18-20,22H,2,5-6,9-15H2;1-2H3/t19-,20?;/m0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane has a molecular weight of 372.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane is sourced from PubChem (CID 160770790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).