tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate

C23H38FNO3Si — CID 21193120

IUPACtert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H38FNO3Si/c1-16-20(15-27-29(8,9)23(5,6)7)19(17-11-10-12-18(24)13-17)14-25(16)21(26)28-22(2,3)4/h10-13,16,19-20H,14-15H2,1-9H3
InChIKeyYBSOFPDROPHLBR-UHFFFAOYSA-N
MW423.65 g/mol
LogP6.19
Rot. Bonds4

About tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 21193120) has the molecular formula C23H38FNO3Si and a molecular weight of 423.65 g/mol. Its IUPAC name is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID21193120
Molecular FormulaC23H38FNO3Si
Molecular Weight423.65 g/mol
Exact Mass423.26
IUPAC Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H38FNO3Si/c1-16-20(15-27-29(8,9)23(5,6)7)19(17-11-10-12-18(24)13-17)14-25(16)21(26)28-22(2,3)4/h10-13,16,19-20H,14-15H2,1-9H3
InChIKeyYBSOFPDROPHLBR-UHFFFAOYSA-N
XLogP6.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 21967723
tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
2-Methyl-3-(r)-((tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664067
3-(r)-((Tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664105
3-[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664113
3-[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664168
3-[3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 21192989
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 21912714
(3R,4S)-tert-Butyl 3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 21912827
tert-butyl (3R,4R)-4-benzyl-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57900571
tert-butyl (3R,4R)-3-(4-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58894330
tert-butyl (3R,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58894339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate (CID 21193120) is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate is CC1C(CO[Si](C)(C)C(C)(C)C)C(c2cccc(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is YBSOFPDROPHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FNO3Si/c1-16-20(15-27-29(8,9)23(5,6)7)19(17-11-10-12-18(24)13-17)14-25(16)21(26)28-22(2,3)4/h10-13,16,19-20H,14-15H2,1-9H3.
What are the key properties of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 423.65 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 21193120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).