5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid

C23H28N2O5S — CID 135309261

IUPAC5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOCC(NCc1ccc(C(=O)O)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-29-15-23(17-5-3-2-4-6-17,24-13-18-7-8-20(31-18)21(26)27)22(28)30-19-14-25-11-9-16(19)10-12-25/h2-8,16,19,24H,9-15H2,1H3,(H,26,27)/t19-,23?/m0/s1
InChIKeyWFCJESMOKVZUIP-HSTJUUNISA-N
MW444.55 g/mol
LogP2.72
Rot. Bonds9

About 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid

5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 135309261) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID135309261
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOCC(NCc1ccc(C(=O)O)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-29-15-23(17-5-3-2-4-6-17,24-13-18-7-8-20(31-18)21(26)27)22(28)30-19-14-25-11-9-16(19)10-12-25/h2-8,16,19,24H,9-15H2,1H3,(H,26,27)/t19-,23?/m0/s1
InChIKeyWFCJESMOKVZUIP-HSTJUUNISA-N
XLogP2.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid (CID 135309261) is 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid is COCC(NCc1ccc(C(=O)O)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is WFCJESMOKVZUIP-HSTJUUNISA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-15-23(17-5-3-2-4-6-17,24-13-18-7-8-20(31-18)21(26)27)22(28)30-19-14-25-11-9-16(19)10-12-25/h2-8,16,19,24H,9-15H2,1H3,(H,26,27)/t19-,23?/m0/s1.
What are the key properties of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 444.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135309261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).