tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate

C22H36FNO5Si — CID 139270410

IUPACtert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36FNO5Si/c1-20(2,3)28-19(25)24-14-16(29-30(8,9)21(4,5)6)13-22(24,26)17-12-15(23)10-11-18(17)27-7/h10-12,16,26H,13-14H2,1-9H3/t16-,22?/m1/s1
InChIKeyYXNGQVHNRSATCP-XESZBRCGSA-N
MW441.62 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate

tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate (PubChem CID 139270410) has the molecular formula C22H36FNO5Si and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate
PubChem CID139270410
Molecular FormulaC22H36FNO5Si
Molecular Weight441.62 g/mol
Exact Mass441.23
IUPAC Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36FNO5Si/c1-20(2,3)28-19(25)24-14-16(29-30(8,9)21(4,5)6)13-22(24,26)17-12-15(23)10-11-18(17)27-7/h10-12,16,26H,13-14H2,1-9H3/t16-,22?/m1/s1
InChIKeyYXNGQVHNRSATCP-XESZBRCGSA-N
XLogP5.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 159982570
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 11750961
1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 162677631
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-2-propylpyrrolidine-1-carboxylate
CID 11025144
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-3a-(6-fluoro-1H-indol-3-yl)-1,2,3,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67411127
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(chloromethyl)prop-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 171792786
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957425
2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid
CID 70287726
methyl 1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842814
2-(5-fluoro-2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 82114871
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate (CID 139270410) is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate is COc1ccc(F)cc1C1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YXNGQVHNRSATCP-XESZBRCGSA-N. The full InChI is InChI=1S/C22H36FNO5Si/c1-20(2,3)28-19(25)24-14-16(29-30(8,9)21(4,5)6)13-22(24,26)17-12-15(23)10-11-18(17)27-7/h10-12,16,26H,13-14H2,1-9H3/t16-,22?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)-2-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 139270410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).