tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C31H46N2O3Si — CID 86589638

About tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 86589638) has the molecular formula C31H46N2O3Si and a molecular weight of 522.81 g/mol. Its IUPAC name is tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 86589638
• Molecular Formula: C31H46N2O3Si
• Molecular Weight: 522.81 g/mol
• Exact Mass: 522.33
• IUPAC Name: tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(c2ccccc2)c2ccccc2)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C1
• InChI: InChI=1S/C31H46N2O3Si/c1-30(2,3)35-29(34)32-20-25-19-26(36-37(7,8)31(4,5)6)21-33(25)27(22-32)28(23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-28H,19-22H2,1-8H3/t25-,26+,27?/m0/s1
• InChIKey: VHCNIWOMDINGCI-AJRFNQODSA-N
• XLogP: 6.90
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.81
LogP ≤ 5	6.90
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 (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 86589638) is tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CC(C(c2ccccc2)c2ccccc2)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C1.

What is the InChIKey of tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is VHCNIWOMDINGCI-AJRFNQODSA-N. The full InChI is InChI=1S/C31H46N2O3Si/c1-30(2,3)35-29(34)32-20-25-19-26(36-37(7,8)31(4,5)6)21-33(25)27(22-32)28(23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-28H,19-22H2,1-8H3/t25-,26+,27?/m0/s1.

What are the key properties of tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?

tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 522.81 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R,8aS)-4-benzhydryl-7-[tert-butyl(dimethyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 86589638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).