[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate

C22H32N2O4 — CID 122678227

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCC(C)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)28-20(26)23-15-22(4,17-8-6-5-7-9-17)19(25)27-18-14-24-12-10-16(18)11-13-24/h5-9,16,18H,10-15H2,1-4H3,(H,23,26)/t18-,22?/m0/s1
InChIKeyGFLWHABYZOOHBO-HXBUSHRASA-N
MW388.51 g/mol
LogP3.11
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate (PubChem CID 122678227) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
PubChem CID122678227
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)NCC(C)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)28-20(26)23-15-22(4,17-8-6-5-7-9-17)19(25)27-18-14-24-12-10-16(18)11-13-24/h5-9,16,18H,10-15H2,1-4H3,(H,23,26)/t18-,22?/m0/s1
InChIKeyGFLWHABYZOOHBO-HXBUSHRASA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122668863
[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59401188
1-azabicyclo[2.2.2]octan-3-yl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetate
CID 67605948
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate;hydrobromide
CID 122129927
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate
CID 19806282

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate (CID 122678227) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate is CC(C)(C)OC(=O)NCC(C)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
The InChIKey is GFLWHABYZOOHBO-HXBUSHRASA-N. The full InChI is InChI=1S/C22H32N2O4/c1-21(2,3)28-20(26)23-15-22(4,17-8-6-5-7-9-17)19(25)27-18-14-24-12-10-16(18)11-13-24/h5-9,16,18H,10-15H2,1-4H3,(H,23,26)/t18-,22?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate has a molecular weight of 388.51 g/mol, XLogP of 3.11, 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-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate is sourced from PubChem (CID 122678227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).