tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate

C27H40N2O3Si — CID 69334111

About tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate

tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate (PubChem CID 69334111) has the molecular formula C27H40N2O3Si and a molecular weight of 468.71 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate
• PubChem CID: 69334111
• Molecular Formula: C27H40N2O3Si
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.28
• IUPAC Name: tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate
• SMILES: CN[C@H]1CN[C@H](C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H40N2O3Si/c1-26(2,3)31-25(30)24(23-18-20(28-7)19-29-23)32-33(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-24,28-29H,18-19H2,1-7H3/t20-,23+,24?/m1/s1
• InChIKey: KEPXGBRGLQSEIQ-FQCAPJHASA-N
• XLogP: 3.22
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate (CID 69334111) is tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate is CN[C@H]1CN[C@H](C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate?

The InChIKey is KEPXGBRGLQSEIQ-FQCAPJHASA-N. The full InChI is InChI=1S/C27H40N2O3Si/c1-26(2,3)31-25(30)24(23-18-20(28-7)19-29-23)32-33(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23-24,28-29H,18-19H2,1-7H3/t20-,23+,24?/m1/s1.

What are the key properties of tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate?

tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate has a molecular weight of 468.71 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 69334111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).