1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate

C17H22N2O4 — CID 67607569

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
SMILESCOC(=O)NC(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C17H22N2O4/c1-22-17(21)18-15(13-5-3-2-4-6-13)16(20)23-14-11-19-9-7-12(14)8-10-19/h2-6,12,14-15H,7-11H2,1H3,(H,18,21)
InChIKeyWEPFSVVKJCJPPE-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.72
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate (PubChem CID 67607569) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
PubChem CID67607569
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
SMILESCOC(=O)NC(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C17H22N2O4/c1-22-17(21)18-15(13-5-3-2-4-6-13)16(20)23-14-11-19-9-7-12(14)8-10-19/h2-6,12,14-15H,7-11H2,1H3,(H,18,21)
InChIKeyWEPFSVVKJCJPPE-UHFFFAOYSA-N
XLogP1.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
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] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
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] (2S)-2-phenylpropanoate
CID 144638538
[(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] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 59401102
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-carbamoylthiophen-3-yl)amino]-2-phenylacetate
CID 54763973

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate (CID 67607569) is 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate is COC(=O)NC(C(=O)OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate?
The InChIKey is WEPFSVVKJCJPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-17(21)18-15(13-5-3-2-4-6-13)16(20)23-14-11-19-9-7-12(14)8-10-19/h2-6,12,14-15H,7-11H2,1H3,(H,18,21).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate has a molecular weight of 318.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate is sourced from PubChem (CID 67607569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).