tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate

C28H46N2O3Si — CID 100962793

About tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate

tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate (PubChem CID 100962793) has the molecular formula C28H46N2O3Si and a molecular weight of 486.77 g/mol. Its IUPAC name is tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate
• PubChem CID: 100962793
• Molecular Formula: C28H46N2O3Si
• Molecular Weight: 486.77 g/mol
• Exact Mass: 486.33
• IUPAC Name: tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate
• SMILES: CC(C)C1CC[C@@H](C)C[C@H]1OCC1=NN(C(=O)OC(C)(C)C)[C@@H]([Si](C)(C)C)[C@@H]1c1ccccc1
• InChI: InChI=1S/C28H46N2O3Si/c1-19(2)22-16-15-20(3)17-24(22)32-18-23-25(21-13-11-10-12-14-21)26(34(7,8)9)30(29-23)27(31)33-28(4,5)6/h10-14,19-20,22,24-26H,15-18H2,1-9H3/t20-,22?,24-,25-,26+/m1/s1
• InChIKey: FDVTVQVTBDWFEU-NRDVZVQESA-N
• XLogP: 7.10
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.77
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate (CID 100962793) is tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate is CC(C)C1CC[C@@H](C)C[C@H]1OCC1=NN(C(=O)OC(C)(C)C)[C@@H]([Si](C)(C)C)[C@@H]1c1ccccc1.

What is the InChIKey of tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate?

The InChIKey is FDVTVQVTBDWFEU-NRDVZVQESA-N. The full InChI is InChI=1S/C28H46N2O3Si/c1-19(2)22-16-15-20(3)17-24(22)32-18-23-25(21-13-11-10-12-14-21)26(34(7,8)9)30(29-23)27(31)33-28(4,5)6/h10-14,19-20,22,24-26H,15-18H2,1-9H3/t20-,22?,24-,25-,26+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate?

tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 486.77 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-phenyl-3-trimethylsilyl-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 100962793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).