dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate

C30H42N2O9Si — CID 23727642

IUPACdibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate
SMILESCCO[Si](CCCNC(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1)(OCC)OCC
InChIInChI=1S/C30H42N2O9Si/c1-4-38-42(39-5-2,40-6-3)19-13-18-31-29(34)41-26-20-27(28(33)36-22-24-14-9-7-10-15-24)32(21-26)30(35)37-23-25-16-11-8-12-17-25/h7-12,14-17,26-27H,4-6,13,18-23H2,1-3H3,(H,31,34)/t26-,27+/m1/s1
InChIKeyUJHWXWCVDUNWGN-SXOMAYOGSA-N
MW602.76 g/mol
LogP4.67
Rot. Bonds16

About dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate

dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 23727642) has the molecular formula C30H42N2O9Si and a molecular weight of 602.76 g/mol. Its IUPAC name is dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate
PubChem CID23727642
Molecular FormulaC30H42N2O9Si
Molecular Weight602.76 g/mol
Exact Mass602.27
IUPAC Namedibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate
SMILESCCO[Si](CCCNC(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1)(OCC)OCC
InChIInChI=1S/C30H42N2O9Si/c1-4-38-42(39-5-2,40-6-3)19-13-18-31-29(34)41-26-20-27(28(33)36-22-24-14-9-7-10-15-24)32(21-26)30(35)37-23-25-16-11-8-12-17-25/h7-12,14-17,26-27H,4-6,13,18-23H2,1-3H3,(H,31,34)/t26-,27+/m1/s1
InChIKeyUJHWXWCVDUNWGN-SXOMAYOGSA-N
XLogP4.67
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2S,4R)-4-(5-bromopentanoyloxy)pyrrolidine-1,2-dicarboxylate
CID 101487265
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
dibenzyl (2S,4R)-4-(4-ethenylbenzoyl)oxypyrrolidine-1,2-dicarboxylate
CID 132525700
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
CID 159512845

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate (CID 23727642) is dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate is CCO[Si](CCCNC(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCc2ccccc2)C1)(OCC)OCC.
What is the InChIKey of dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is UJHWXWCVDUNWGN-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H42N2O9Si/c1-4-38-42(39-5-2,40-6-3)19-13-18-31-29(34)41-26-20-27(28(33)36-22-24-14-9-7-10-15-24)32(21-26)30(35)37-23-25-16-11-8-12-17-25/h7-12,14-17,26-27H,4-6,13,18-23H2,1-3H3,(H,31,34)/t26-,27+/m1/s1.
What are the key properties of dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate?
dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 602.76 g/mol, XLogP of 4.67, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,4R)-4-(3-triethoxysilylpropylcarbamoyloxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 23727642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).