tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

C24H36FN5O3 — CID 163883186

About tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 163883186) has the molecular formula C24H36FN5O3 and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 163883186
• Molecular Formula: C24H36FN5O3
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.28
• IUPAC Name: tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NCN=C(N)C1CC1)c1ccc(F)cc1
• InChI: InChI=1S/C24H36FN5O3/c1-15-13-30(23(32)33-24(3,4)5)16(2)12-29(15)20(17-8-10-19(25)11-9-17)22(31)28-14-27-21(26)18-6-7-18/h8-11,15-16,18,20H,6-7,12-14H2,1-5H3,(H2,26,27)(H,28,31)/t15-,16+,20?/m1/s1
• InChIKey: PVBHPEPZCWUJSQ-BUWRGNEYSA-N
• XLogP: 3.04
• TPSA: 100.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate (CID 163883186) is tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(C(=O)NCN=C(N)C1CC1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is PVBHPEPZCWUJSQ-BUWRGNEYSA-N. The full InChI is InChI=1S/C24H36FN5O3/c1-15-13-30(23(32)33-24(3,4)5)16(2)12-29(15)20(17-8-10-19(25)11-9-17)22(31)28-14-27-21(26)18-6-7-18/h8-11,15-16,18,20H,6-7,12-14H2,1-5H3,(H2,26,27)(H,28,31)/t15-,16+,20?/m1/s1.

What are the key properties of tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-4-[2-[[[amino(cyclopropyl)methylidene]amino]methylamino]-1-(4-fluorophenyl)-2-oxoethyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 163883186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).