tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate

C28H46F3N5O5Si — CID 156678817

About tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate (PubChem CID 156678817) has the molecular formula C28H46F3N5O5Si and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate
• PubChem CID: 156678817
• Molecular Formula: C28H46F3N5O5Si
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate
• SMILES: C[C@@H](CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H46F3N5O5Si/c1-18(34-25(38)40-26(2,3)4)17-39-21-11-13-36(23(21)37)20-10-12-35(16-22(20)41-42(8,9)27(5,6)7)24-32-14-19(15-33-24)28(29,30)31/h14-15,18,20-22H,10-13,16-17H2,1-9H3,(H,34,38)/t18-,20+,21+,22+/m0/s1
• InChIKey: IUWOPXIVNCVBBZ-BDKRGJGYSA-N
• XLogP: 5.00
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate (CID 156678817) is tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate is C[C@@H](CO[C@@H]1CCN([C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@H]2O[Si](C)(C)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?

The InChIKey is IUWOPXIVNCVBBZ-BDKRGJGYSA-N. The full InChI is InChI=1S/C28H46F3N5O5Si/c1-18(34-25(38)40-26(2,3)4)17-39-21-11-13-36(23(21)37)20-10-12-35(16-22(20)41-42(8,9)27(5,6)7)24-32-14-19(15-33-24)28(29,30)31/h14-15,18,20-22H,10-13,16-17H2,1-9H3,(H,34,38)/t18-,20+,21+,22+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate has a molecular weight of 617.79 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3R)-1-[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 156678817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).