3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H28FN3O5 — CID 70646454

About 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70646454) has the molecular formula C20H28FN3O5 and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 70646454
• Molecular Formula: C20H28FN3O5
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.20
• IUPAC Name: 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(F)c1)C(=O)O
• InChI: InChI=1S/C20H28FN3O5/c1-20(2,3)29-19(28)22-15(18(26)27)11-23-10-14-8-16(23)17(25)24(14)9-12-5-4-6-13(21)7-12/h4-7,14-17,25H,8-11H2,1-3H3,(H,22,28)(H,26,27)/t14-,15?,16-,17?/m0/s1
• InChIKey: VKVBEJZLHMGISJ-SOEBMCCKSA-N
• XLogP: 1.38
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70646454) is 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(F)c1)C(=O)O.

What is the InChIKey of 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is VKVBEJZLHMGISJ-SOEBMCCKSA-N. The full InChI is InChI=1S/C20H28FN3O5/c1-20(2,3)29-19(28)22-15(18(26)27)11-23-10-14-8-16(23)17(25)24(14)9-12-5-4-6-13(21)7-12/h4-7,14-17,25H,8-11H2,1-3H3,(H,22,28)(H,26,27)/t14-,15?,16-,17?/m0/s1.

What are the key properties of 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 409.46 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70646454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).