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

C21H30FN3O5 — CID 70646455

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

methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70646455) has the molecular formula C21H30FN3O5 and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 70646455
• Molecular Formula: C21H30FN3O5
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.22
• IUPAC Name: methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(F)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H30FN3O5/c1-21(2,3)30-20(28)23-16(19(27)29-4)12-24-11-15-9-17(24)18(26)25(15)10-13-6-5-7-14(22)8-13/h5-8,15-18,26H,9-12H2,1-4H3,(H,23,28)/t15-,16?,17-,18?/m0/s1
• InChIKey: YUCHNWJSENJNLS-NALMEZQBSA-N
• XLogP: 1.47
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70646455) is methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

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

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

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

The InChIKey is YUCHNWJSENJNLS-NALMEZQBSA-N. The full InChI is InChI=1S/C21H30FN3O5/c1-21(2,3)30-20(28)23-16(19(27)29-4)12-24-11-15-9-17(24)18(26)25(15)10-13-6-5-7-14(22)8-13/h5-8,15-18,26H,9-12H2,1-4H3,(H,23,28)/t15-,16?,17-,18?/m0/s1.

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

methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 423.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70646455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).