tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate

C24H40FNO4Si — CID 140761526

IUPACtert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40FNO4Si/c1-23(2,3)30-22(28)26-14-9-10-20(26)21(27)19-12-11-18(25)16-17(19)13-15-29-31(7,8)24(4,5)6/h11-12,16,20-21,27H,9-10,13-15H2,1-8H3/t20-,21?/m0/s1
InChIKeyXAIGSMBVLKSWME-BGERDNNASA-N
MW453.67 g/mol
LogP5.82
Rot. Bonds6

About tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 140761526) has the molecular formula C24H40FNO4Si and a molecular weight of 453.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID140761526
Molecular FormulaC24H40FNO4Si
Molecular Weight453.67 g/mol
Exact Mass453.27
IUPAC Nametert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40FNO4Si/c1-23(2,3)30-22(28)26-14-9-10-20(26)21(27)19-12-11-18(25)16-17(19)13-15-29-31(7,8)24(4,5)6/h11-12,16,20-21,27H,9-10,13-15H2,1-8H3/t20-,21?/m0/s1
InChIKeyXAIGSMBVLKSWME-BGERDNNASA-N
XLogP5.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 157344043
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 175344091
tert-butyl 2-[2-amino-1-(2,4-difluorophenyl)ethyl]piperidine-1-carboxylate
CID 83987170
tert-butyl (2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxypiperidine-1-carboxylate
CID 11845978
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl (2R,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-hydroxypiperidine-1-carboxylate
CID 11845979
tert-butyl (2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808647
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
CID 162403149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate (CID 140761526) is tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(O)c1ccc(F)cc1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is XAIGSMBVLKSWME-BGERDNNASA-N. The full InChI is InChI=1S/C24H40FNO4Si/c1-23(2,3)30-22(28)26-14-9-10-20(26)21(27)19-12-11-18(25)16-17(19)13-15-29-31(7,8)24(4,5)6/h11-12,16,20-21,27H,9-10,13-15H2,1-8H3/t20-,21?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 453.67 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-fluorophenyl]-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140761526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).