4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid

C24H25ClFN3O6 — CID 10074902

About 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 10074902) has the molecular formula C24H25ClFN3O6 and a molecular weight of 505.93 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid
• PubChem CID: 10074902
• Molecular Formula: C24H25ClFN3O6
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.14
• IUPAC Name: 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
• InChI: InChI=1S/C24H25ClFN3O6/c25-14-9-20(28-21(30)7-8-23(32)33)24(27-12-14)34-13-22(31)29-16-3-4-17(29)11-19(10-16)35-18-5-1-15(26)2-6-18/h1-2,5-6,9,12,16-17,19H,3-4,7-8,10-11,13H2,(H,28,30)(H,32,33)/t16-,17+,19?
• InChIKey: GJOHOJIWPQGNCF-JJTKIYQPSA-N
• XLogP: 3.66
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid (CID 10074902) is 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(Cl)cnc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.

What is the InChIKey of 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid?

The InChIKey is GJOHOJIWPQGNCF-JJTKIYQPSA-N. The full InChI is InChI=1S/C24H25ClFN3O6/c25-14-9-20(28-21(30)7-8-23(32)33)24(27-12-14)34-13-22(31)29-16-3-4-17(29)11-19(10-16)35-18-5-1-15(26)2-6-18/h1-2,5-6,9,12,16-17,19H,3-4,7-8,10-11,13H2,(H,28,30)(H,32,33)/t16-,17+,19?.

What are the key properties of 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid?

4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 505.93 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-[2-[(1R,5S)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy]-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10074902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).