tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate

C24H38ClN3O3Si — CID 146027208

About tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 146027208) has the molecular formula C24H38ClN3O3Si and a molecular weight of 480.13 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 146027208
• Molecular Formula: C24H38ClN3O3Si
• Molecular Weight: 480.13 g/mol
• Exact Mass: 479.24
• IUPAC Name: tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1c(NCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)ccc(C#N)c1Cl
• InChI: InChI=1S/C24H38ClN3O3Si/c1-16-18(11-10-17(14-26)21(16)25)27-15-19-20(31-32(8,9)24(5,6)7)12-13-28(19)22(29)30-23(2,3)4/h10-11,19-20,27H,12-13,15H2,1-9H3/t19?,20-/m0/s1
• InChIKey: VQDKXLAZQUNATC-ANYOKISRSA-N
• XLogP: 6.33
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.13
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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 (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate (CID 146027208) is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate is Cc1c(NCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)ccc(C#N)c1Cl.

What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?

The InChIKey is VQDKXLAZQUNATC-ANYOKISRSA-N. The full InChI is InChI=1S/C24H38ClN3O3Si/c1-16-18(11-10-17(14-26)21(16)25)27-15-19-20(31-32(8,9)24(5,6)7)12-13-28(19)22(29)30-23(2,3)4/h10-11,19-20,27H,12-13,15H2,1-9H3/t19?,20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 480.13 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146027208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).