1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C39H59NO7Si — CID 134852995

IUPAC1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCC(=O)CC[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)OC)CC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C39H59NO7Si/c1-9-10-19-32(42)25-24-30(39(35(43)45-8)27-26-31(29-41)40(39)36(44)47-37(2,3)4)18-17-28-46-48(38(5,6)7,33-20-13-11-14-21-33)34-22-15-12-16-23-34/h11-16,20-23,30-31,41H,9-10,17-19,24-29H2,1-8H3/t30-,31+,39+/m1/s1
InChIKeyISHHPLJXPKPVLQ-KJIWSKFMSA-N
MW681.99 g/mol
LogP6.80
Rot. Bonds16

About 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 134852995) has the molecular formula C39H59NO7Si and a molecular weight of 681.99 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID134852995
Molecular FormulaC39H59NO7Si
Molecular Weight681.99 g/mol
Exact Mass681.41
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCC(=O)CC[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)OC)CC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C39H59NO7Si/c1-9-10-19-32(42)25-24-30(39(35(43)45-8)27-26-31(29-41)40(39)36(44)47-37(2,3)4)18-17-28-46-48(38(5,6)7,33-20-13-11-14-21-33)34-22-15-12-16-23-34/h11-16,20-23,30-31,41H,9-10,17-19,24-29H2,1-8H3/t30-,31+,39+/m1/s1
InChIKeyISHHPLJXPKPVLQ-KJIWSKFMSA-N
XLogP6.80
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 11700328
1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 12171874
methyl 5-butyl-8-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
CID 134852994
(2R,5R)-5-(1-fluorobutoxycarbonyl)-1-[[3-fluorobutyl(diphenyl)silyl]oxymethyl]-5-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 69953225
2-O-butyl 5-O-(1-fluorobutyl) 1-[[3-fluorobutyl(diphenyl)silyl]oxymethyl]-2-(2-hydroxybutyl)pyrrolidine-2,5-dicarboxylate
CID 69953861
bis(1-fluorobutyl) (2R,5R)-1-[[3-fluorobutyl(diphenyl)silyl]oxymethyl]-2-(2-hydroxybutyl)pyrrolidine-2,5-dicarboxylate
CID 69962738
1-Boc-2-(diphenylmethyl)-2-pyrrolidinecarboxylic acid
CID 5047020
ditert-butyl (4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
CID 57160292
tert-butyl (2R,3R,5R)-5-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 60128269
(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid
CID 67626350
2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 67908564
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate
CID 68658534

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 134852995) is 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CCCCC(=O)CC[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)OC)CC[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ISHHPLJXPKPVLQ-KJIWSKFMSA-N. The full InChI is InChI=1S/C39H59NO7Si/c1-9-10-19-32(42)25-24-30(39(35(43)45-8)27-26-31(29-41)40(39)36(44)47-37(2,3)4)18-17-28-46-48(38(5,6)7,33-20-13-11-14-21-33)34-22-15-12-16-23-34/h11-16,20-23,30-31,41H,9-10,17-19,24-29H2,1-8H3/t30-,31+,39+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 681.99 g/mol, XLogP of 6.80, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5S)-2-[(4R)-1-[tert-butyl(diphenyl)silyl]oxy-7-oxoundecan-4-yl]-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134852995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).