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

C24H34ClF3N4O5 — CID 59625379

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[(2-tert-butyl-4-chloropyrimidine-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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 59625379) has the molecular formula C24H34ClF3N4O5 and a molecular weight of 551.01 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[(2-tert-butyl-4-chloropyrimidine-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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate
• PubChem CID: 59625379
• Molecular Formula: C24H34ClF3N4O5
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[(2-tert-butyl-4-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](N(CCC(F)(F)F)C(=O)c2cnc(C(C)(C)C)nc2Cl)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C24H34ClF3N4O5/c1-22(2,3)20-29-11-16(17(25)30-20)18(33)32(9-8-24(26,27)28)15-10-14(19(34)36-7)12-31(13-15)21(35)37-23(4,5)6/h11,14-15H,8-10,12-13H2,1-7H3/t14-,15+/m1/s1
• InChIKey: KINGTYHGIRYXAQ-CABCVRRESA-N
• XLogP: 4.62
• TPSA: 101.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[(2-tert-butyl-4-chloropyrimidine-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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate (CID 59625379) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[(2-tert-butyl-4-chloropyrimidine-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-chloropyrimidine-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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](N(CCC(F)(F)F)C(=O)c2cnc(C(C)(C)C)nc2Cl)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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate?

The InChIKey is KINGTYHGIRYXAQ-CABCVRRESA-N. The full InChI is InChI=1S/C24H34ClF3N4O5/c1-22(2,3)20-29-11-16(17(25)30-20)18(33)32(9-8-24(26,27)28)15-10-14(19(34)36-7)12-31(13-15)21(35)37-23(4,5)6/h11,14-15H,8-10,12-13H2,1-7H3/t14-,15+/m1/s1.

What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[(2-tert-butyl-4-chloropyrimidine-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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 551.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-chloropyrimidine-5-carbonyl)-(3,3,3-trifluoropropyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59625379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).