tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C26H42FNO4Si — CID 67490908

IUPACtert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCCO[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=1S/C26H42FNO4Si/c1-19(20-14-11-10-12-15-20)28-18-26(21(27)22(28)29,23(30)32-24(2,3)4)16-13-17-31-33(8,9)25(5,6)7/h10-12,14-15,19,21H,13,16-18H2,1-9H3/t19-,21?,26-/m1/s1
InChIKeyDRCMCNSMVBAAOA-TUKXDAAISA-N
MW479.71 g/mol
LogP6.06
Rot. Bonds8

About tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 67490908) has the molecular formula C26H42FNO4Si and a molecular weight of 479.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID67490908
Molecular FormulaC26H42FNO4Si
Molecular Weight479.71 g/mol
Exact Mass479.29
IUPAC Nametert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1C[C@@](CCCO[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)C(F)C1=O
InChIInChI=1S/C26H42FNO4Si/c1-19(20-14-11-10-12-15-20)28-18-26(21(27)22(28)29,23(30)32-24(2,3)4)16-13-17-31-33(8,9)25(5,6)7/h10-12,14-15,19,21H,13,16-18H2,1-9H3/t19-,21?,26-/m1/s1
InChIKeyDRCMCNSMVBAAOA-TUKXDAAISA-N
XLogP6.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 67490908) is tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@H](c1ccccc1)N1C[C@@](CCCO[Si](C)(C)C(C)(C)C)(C(=O)OC(C)(C)C)C(F)C1=O.
What is the InChIKey of tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is DRCMCNSMVBAAOA-TUKXDAAISA-N. The full InChI is InChI=1S/C26H42FNO4Si/c1-19(20-14-11-10-12-15-20)28-18-26(21(27)22(28)29,23(30)32-24(2,3)4)16-13-17-31-33(8,9)25(5,6)7/h10-12,14-15,19,21H,13,16-18H2,1-9H3/t19-,21?,26-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 479.71 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 67490908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).