tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate

C26H39F2N5O5Si — CID 164780113

About tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164780113) has the molecular formula C26H39F2N5O5Si and a molecular weight of 567.71 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164780113
• Molecular Formula: C26H39F2N5O5Si
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.27
• IUPAC Name: tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H39F2N5O5Si/c1-25(2,3)37-23(34)31(8)21-20(29-7)19(12-13-39(9,10)11)30-33(21)17-14-18(16-36-22(27)28)32(15-17)24(35)38-26(4,5)6/h17-18,22H,14-16H2,1-6,8-11H3/t17-,18+/m0/s1
• InChIKey: IZXVKWKBNJVPJK-ZWKOTPCHSA-N
• XLogP: 5.82
• TPSA: 90.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 164780113) is tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#C[Si](C)(C)C)nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is IZXVKWKBNJVPJK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H39F2N5O5Si/c1-25(2,3)37-23(34)31(8)21-20(29-7)19(12-13-39(9,10)11)30-33(21)17-14-18(16-36-22(27)28)32(15-17)24(35)38-26(4,5)6/h17-18,22H,14-16H2,1-6,8-11H3/t17-,18+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 567.71 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).