[(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid

C22H29N3O5 — CID 70191924

About [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid

[(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70191924) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 70191924
• Molecular Formula: C22H29N3O5
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.21
• IUPAC Name: [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: C[C@@H](NC(=O)O)C(=O)N1C[C@H]2C[C@@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
• InChI: InChI=1S/C22H29N3O5/c1-14(23-22(28)29)21(27)25-13-17-11-18(25)12-24(17)9-2-10-30-19-7-5-16(6-8-19)20(26)15-3-4-15/h5-8,14-15,17-18,23H,2-4,9-13H2,1H3,(H,28,29)/t14-,17-,18-/m1/s1
• InChIKey: JTCKRUXPXPLEGR-ZTFGCOKTSA-N
• XLogP: 1.99
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid (CID 70191924) is [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid is C[C@@H](NC(=O)O)C(=O)N1C[C@H]2C[C@@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1.

What is the InChIKey of [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is JTCKRUXPXPLEGR-ZTFGCOKTSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14(23-22(28)29)21(27)25-13-17-11-18(25)12-24(17)9-2-10-30-19-7-5-16(6-8-19)20(26)15-3-4-15/h5-8,14-15,17-18,23H,2-4,9-13H2,1H3,(H,28,29)/t14-,17-,18-/m1/s1.

What are the key properties of [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid?

[(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 415.49 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70191924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).