tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate

C22H33FN2O3Si — CID 140625375

IUPACtert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1cc(F)cc(C2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H33FN2O3Si/c1-21(2,3)27-20(26)25-14-18(28-29(8,9)22(4,5)6)13-19(25)15-10-16(23)12-17(11-15)24-7/h10-12,18-19H,13-14H2,1-6,8-9H3/t18-,19?/m1/s1
InChIKeyJLUSRGQSPXBHMN-MRTLOADZSA-N
MW420.60 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate (PubChem CID 140625375) has the molecular formula C22H33FN2O3Si and a molecular weight of 420.60 g/mol. Its IUPAC name is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
PubChem CID140625375
Molecular FormulaC22H33FN2O3Si
Molecular Weight420.60 g/mol
Exact Mass420.22
IUPAC Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1cc(F)cc(C2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H33FN2O3Si/c1-21(2,3)27-20(26)25-14-18(28-29(8,9)22(4,5)6)13-19(25)15-10-16(23)12-17(11-15)24-7/h10-12,18-19H,13-14H2,1-6,8-9H3/t18-,19?/m1/s1
InChIKeyJLUSRGQSPXBHMN-MRTLOADZSA-N
XLogP6.45
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluoro-3-methylphenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 44155638
3-(2-Fluoro-5-methylphenyl)-5-hexyl-1,3-oxazolidin-2-one
CID 44156118
3-Fluoro-5-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 44156746
(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 66688414
(4R)-tert-butyl 4-((tert-butyldimethylsilyl)oxy)-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 66688415
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66689020
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690049
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690050
(4R)-tert-butyl 4-((tert-butyldimethylsilyl)oxy)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 89618627
tert-butyl (2S,4R)-2-(3-fluoro-5-isocyanophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 123409763
tert-butyl (4S)-4-fluoro-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate
CID 123814853

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate (CID 140625375) is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate is [C-]#[N+]c1cc(F)cc(C2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
The InChIKey is JLUSRGQSPXBHMN-MRTLOADZSA-N. The full InChI is InChI=1S/C22H33FN2O3Si/c1-21(2,3)27-20(26)25-14-18(28-29(8,9)22(4,5)6)13-19(25)15-10-16(23)12-17(11-15)24-7/h10-12,18-19H,13-14H2,1-6,8-9H3/t18-,19?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoro-5-isocyanophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140625375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).