1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate

C29H55NO5Si — CID 11734108

IUPAC1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@@]1(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H55NO5Si/c1-13-16-29(25(31)33-24-17-21(4)14-15-23(24)20(2)3)18-22(35-36(11,12)28(8,9)10)19-30(29)26(32)34-27(5,6)7/h20-24H,13-19H2,1-12H3/t21-,22+,23+,24-,29-/m0/s1
InChIKeyQGVHDZIWRMEIAH-YFZDSWSUSA-N
MW525.85 g/mol
LogP7.56
Rot. Bonds7

About 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate (PubChem CID 11734108) has the molecular formula C29H55NO5Si and a molecular weight of 525.85 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate
PubChem CID11734108
Molecular FormulaC29H55NO5Si
Molecular Weight525.85 g/mol
Exact Mass525.38
IUPAC Name1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@@]1(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H55NO5Si/c1-13-16-29(25(31)33-24-17-21(4)14-15-23(24)20(2)3)18-22(35-36(11,12)28(8,9)10)19-30(29)26(32)34-27(5,6)7/h20-24H,13-19H2,1-12H3/t21-,22+,23+,24-,29-/m0/s1
InChIKeyQGVHDZIWRMEIAH-YFZDSWSUSA-N
XLogP7.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.85
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-2-propylpyrrolidine-1-carboxylate
CID 11025144
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylic acid
CID 67123094
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
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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 159982570
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate
CID 66339015
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 91576506
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 11750961
tert-butyl (2S,4R)-2-[(1S)-3-amino-1-hydroxypropyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 10690844
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate (CID 11734108) is 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate is CCC[C@@]1(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)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-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate?
The InChIKey is QGVHDZIWRMEIAH-YFZDSWSUSA-N. The full InChI is InChI=1S/C29H55NO5Si/c1-13-16-29(25(31)33-24-17-21(4)14-15-23(24)20(2)3)18-22(35-36(11,12)28(8,9)10)19-30(29)26(32)34-27(5,6)7/h20-24H,13-19H2,1-12H3/t21-,22+,23+,24-,29-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate has a molecular weight of 525.85 g/mol, XLogP of 7.56, 7 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-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11734108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).