1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate

C28H44F3N5O6 — CID 59625201

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 59625201) has the molecular formula C28H44F3N5O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate
• PubChem CID: 59625201
• Molecular Formula: C28H44F3N5O6
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.32
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H44F3N5O6/c1-26(2,3)24-33-15-20(21(34-24)32-11-9-13-40-7)22(37)36(12-10-28(29,30)31)19-14-18(23(38)41-8)16-35(17-19)25(39)42-27(4,5)6/h15,18-19H,9-14,16-17H2,1-8H3,(H,32,33,34)/t18-,19+/m1/s1
• InChIKey: LAYRCQOLMABZEH-MOPGFXCFSA-N
• XLogP: 4.42
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate (CID 59625201) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)OC)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate?

The InChIKey is LAYRCQOLMABZEH-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H44F3N5O6/c1-26(2,3)24-33-15-20(21(34-24)32-11-9-13-40-7)22(37)36(12-10-28(29,30)31)19-14-18(23(38)41-8)16-35(17-19)25(39)42-27(4,5)6/h15,18-19H,9-14,16-17H2,1-8H3,(H,32,33,34)/t18-,19+/m1/s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 603.68 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59625201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).