tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate

C21H34FNO4Si — CID 140625376

IUPACtert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)CC1(O)c1cccc(F)c1
InChIInChI=1S/C21H34FNO4Si/c1-19(2,3)26-18(24)23-14-17(27-28(7,8)20(4,5)6)13-21(23,25)15-10-9-11-16(22)12-15/h9-12,17,25H,13-14H2,1-8H3/t17-,21?/m1/s1
InChIKeyOJXNKOAQKOBXGK-OQHSHRKDSA-N
MW411.59 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate

tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 140625376) has the molecular formula C21H34FNO4Si and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
PubChem CID140625376
Molecular FormulaC21H34FNO4Si
Molecular Weight411.59 g/mol
Exact Mass411.22
IUPAC Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)CC1(O)c1cccc(F)c1
InChIInChI=1S/C21H34FNO4Si/c1-19(2,3)26-18(24)23-14-17(27-28(7,8)20(4,5)6)13-21(23,25)15-10-9-11-16(22)12-15/h9-12,17,25H,13-14H2,1-8H3/t17-,21?/m1/s1
InChIKeyOJXNKOAQKOBXGK-OQHSHRKDSA-N
XLogP5.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate (CID 140625376) is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)CC1(O)c1cccc(F)c1.
What is the InChIKey of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OJXNKOAQKOBXGK-OQHSHRKDSA-N. The full InChI is InChI=1S/C21H34FNO4Si/c1-19(2,3)26-18(24)23-14-17(27-28(7,8)20(4,5)6)13-21(23,25)15-10-9-11-16(22)12-15/h9-12,17,25H,13-14H2,1-8H3/t17-,21?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 411.59 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140625376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).