2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C89H129N5O26Si — CID 160534876

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C=C1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1C[C@@](O)(CO)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@](O)(CO[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H39NO6Si.2C18H25NO6.C18H23NO4.C11H17NO4/c1-22(2,3)31-21(27)25-16-24(28,17-30-32(7,8)23(4,5)6)14-19(25)20(26)29-15-18-12-10-9-11-13-18;2*1-17(2,3)25-16(22)19-11-18(23,12-20)9-14(19)15(21)24-10-13-7-5-4-6-8-13;1-13-10-15(19(11-13)17(21)23-18(2,3)4)16(20)22-12-14-8-6-5-7-9-14;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h9-13,19,28H,14-17H2,1-8H3;2*4-8,14,20,23H,9-12H2,1-3H3;5-9,15H,1,10-12H2,2-4H3;8H,1,5-6H2,2-4H3,(H,13,14)/t19-,24+;14-,18+;14-,18-;15-;8-/m00000/s1
InChIKeyQWAGWLUWXZEOSD-MOPNUWHJSA-N
MW1713.11 g/mol
LogP12.35
Rot. Bonds18

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 160534876) has the molecular formula C89H129N5O26Si and a molecular weight of 1713.11 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID160534876
Molecular FormulaC89H129N5O26Si
Molecular Weight1713.11 g/mol
Exact Mass1711.87
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C=C1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1C[C@@](O)(CO)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@](O)(CO[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H39NO6Si.2C18H25NO6.C18H23NO4.C11H17NO4/c1-22(2,3)31-21(27)25-16-24(28,17-30-32(7,8)23(4,5)6)14-19(25)20(26)29-15-18-12-10-9-11-13-18;2*1-17(2,3)25-16(22)19-11-18(23,12-20)9-14(19)15(21)24-10-13-7-5-4-6-8-13;1-13-10-15(19(11-13)17(21)23-18(2,3)4)16(20)22-12-14-8-6-5-7-9-14;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h9-13,19,28H,14-17H2,1-8H3;2*4-8,14,20,23H,9-12H2,1-3H3;5-9,15H,1,10-12H2,2-4H3;8H,1,5-6H2,2-4H3,(H,13,14)/t19-,24+;14-,18+;14-,18-;15-;8-/m00000/s1
InChIKeyQWAGWLUWXZEOSD-MOPNUWHJSA-N
XLogP12.35
TPSA400.58 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001713.11
LogP ≤ 512.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 126653811
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
CID 101015518
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
(2S,4R)-4-hydroxy-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154704903
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 160534876) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C=C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.C=C1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1C[C@@](O)(CO)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@](O)(CO[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QWAGWLUWXZEOSD-MOPNUWHJSA-N. The full InChI is InChI=1S/C24H39NO6Si.2C18H25NO6.C18H23NO4.C11H17NO4/c1-22(2,3)31-21(27)25-16-24(28,17-30-32(7,8)23(4,5)6)14-19(25)20(26)29-15-18-12-10-9-11-13-18;2*1-17(2,3)25-16(22)19-11-18(23,12-20)9-14(19)15(21)24-10-13-7-5-4-6-8-13;1-13-10-15(19(11-13)17(21)23-18(2,3)4)16(20)22-12-14-8-6-5-7-9-14;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h9-13,19,28H,14-17H2,1-8H3;2*4-8,14,20,23H,9-12H2,1-3H3;5-9,15H,1,10-12H2,2-4H3;8H,1,5-6H2,2-4H3,(H,13,14)/t19-,24+;14-,18+;14-,18-;15-;8-/m00000/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1713.11 g/mol, XLogP of 12.35, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4R)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;2-O-benzyl 1-O-tert-butyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160534876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).