1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid

C28H32FN3O5 — CID 90203295

IUPAC1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C28H32FN3O5/c29-22-8-1-2-9-23(22)32(28(36)37-25-18-30-14-11-20(25)12-15-30)17-19-6-5-7-21(16-19)26(33)31-13-4-3-10-24(31)27(34)35/h1-2,5-9,16,20,24-25H,3-4,10-15,17-18H2,(H,34,35)/t24?,25-/m0/s1
InChIKeyWAARXBIOUOZEJG-BBMPLOMVSA-N
MW509.58 g/mol
LogP4.14
Rot. Bonds6

About 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid

1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 90203295) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid
PubChem CID90203295
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1
InChIInChI=1S/C28H32FN3O5/c29-22-8-1-2-9-23(22)32(28(36)37-25-18-30-14-11-20(25)12-15-30)17-19-6-5-7-21(16-19)26(33)31-13-4-3-10-24(31)27(34)35/h1-2,5-9,16,20,24-25H,3-4,10-15,17-18H2,(H,34,35)/t24?,25-/m0/s1
InChIKeyWAARXBIOUOZEJG-BBMPLOMVSA-N
XLogP4.14
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid (CID 90203295) is 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)c1.
What is the InChIKey of 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is WAARXBIOUOZEJG-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H32FN3O5/c29-22-8-1-2-9-23(22)32(28(36)37-25-18-30-14-11-20(25)12-15-30)17-19-6-5-7-21(16-19)26(33)31-13-4-3-10-24(31)27(34)35/h1-2,5-9,16,20,24-25H,3-4,10-15,17-18H2,(H,34,35)/t24?,25-/m0/s1.
What are the key properties of 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90203295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).