1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate

C17H33NO8Si — CID 134946722

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(OCCC[Si](OC)(OC)OC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8Si/c1-17(2,3)26-16(20)18-12-13(11-14(18)15(19)21-4)25-9-8-10-27(22-5,23-6)24-7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1
InChIKeyCYYXPGAUNKWFIC-KZUDCZAMSA-N
MW407.54 g/mol
LogP1.82
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 134946722) has the molecular formula C17H33NO8Si and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID134946722
Molecular FormulaC17H33NO8Si
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(OCCC[Si](OC)(OC)OC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO8Si/c1-17(2,3)26-16(20)18-12-13(11-14(18)15(19)21-4)25-9-8-10-27(22-5,23-6)24-7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1
InChIKeyCYYXPGAUNKWFIC-KZUDCZAMSA-N
XLogP1.82
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,4R)-1-((tert-butoxy)carbonyl)-4-ethoxypyrrolidine-2-carboxylic acid
CID 15222301
(2S,4R)-1-tert-butyl 2-methyl 4-(tert-butyldimethylsilyloxy)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793755
ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
CID 11973976
1-t-Butyl 2-methyl(2s,4r)-4-(prop-2-yn-1-yloxy)pyrrolidine-1,2-dicarboxylate
CID 59287239
1-Tert-butyl 2-methyl 4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylate
CID 72330453
ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 25138495
ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 102027970
2-O-butyl 1-O-tert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
CID 134939620
(2S,4R)-4-acetyloxy-1-(2-methylpropan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
CID 138983307
4r-((t-Butyldimethylsilyl)oxy)-1-(methoxycarbonyl)-l-proline
CID 163183585
1-(Tert-butyl) 2-(4-ethoxy-4-oxobutyl) pyrrolidine-1,2-dicarboxylate
CID 168301542
L-Proline, 1-acetyl-4-hydroxy-, 3-(triethoxysilyl)propyl ester, (4R)-
CID 121237422

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate (CID 134946722) is 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(OCCC[Si](OC)(OC)OC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is CYYXPGAUNKWFIC-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H33NO8Si/c1-17(2,3)26-16(20)18-12-13(11-14(18)15(19)21-4)25-9-8-10-27(22-5,23-6)24-7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 407.54 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-(3-trimethoxysilylpropoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134946722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).