1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

C24H38FNO5Si — CID 11225124

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H38FNO5Si/c1-22(2,3)30-21(28)26-16-19(31-32(8,9)23(4,5)6)15-24(26,20(27)29-7)14-17-10-12-18(25)13-11-17/h10-13,19H,14-16H2,1-9H3/t19-,24-/m1/s1
InChIKeyUDNBEIMQXMACJW-NTKDMRAZSA-N
MW467.65 g/mol
LogP5.31
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 11225124) has the molecular formula C24H38FNO5Si and a molecular weight of 467.65 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID11225124
Molecular FormulaC24H38FNO5Si
Molecular Weight467.65 g/mol
Exact Mass467.25
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H38FNO5Si/c1-22(2,3)30-21(28)26-16-19(31-32(8,9)23(4,5)6)15-24(26,20(27)29-7)14-17-10-12-18(25)13-11-17/h10-13,19H,14-16H2,1-9H3/t19-,24-/m1/s1
InChIKeyUDNBEIMQXMACJW-NTKDMRAZSA-N
XLogP5.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
Boc-(R)-alpha-(2-fluoro-benzyl)-proline
CID 2761826
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403
Boc-alpha-(4-fluorobenzyl)-DL-proline
CID 3618054
(S)-1-(tert-Butoxycarbonyl)-2-(3-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 45026889
1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 59811678
4-(3-Fluoro-benzyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-(2-isopropyl-5-methyl-cyclohexyl)ester
CID 66939726
(2S,3S)-2-(3,5-difluorobenzyl)-3-((2R,4R)-4-(allyloxy)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl)-3-(tert-butyldimethylsilyloxy)propanoic acid
CID 67316692
1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 67552967
(4S)-4-benzyl-3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 69501503
1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 70329131

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 11225124) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is UDNBEIMQXMACJW-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H38FNO5Si/c1-22(2,3)30-21(28)26-16-19(31-32(8,9)23(4,5)6)15-24(26,20(27)29-7)14-17-10-12-18(25)13-11-17/h10-13,19H,14-16H2,1-9H3/t19-,24-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 467.65 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11225124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).