benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate

C31H38N2O5Si — CID 142683565

IUPACbenzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOCNC(=O)[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N2O5Si/c1-31(2,3)39(26-16-10-6-11-17-26,27-18-12-7-13-19-27)38-25-20-28(29(34)32-23-36-4)33(21-25)30(35)37-22-24-14-8-5-9-15-24/h5-19,25,28H,20-23H2,1-4H3,(H,32,34)/t25-,28-/m1/s1
InChIKeyOEVFFKFALXFCPT-LEAFIULHSA-N
MW546.74 g/mol
LogP4.06
Rot. Bonds9

About benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 142683565) has the molecular formula C31H38N2O5Si and a molecular weight of 546.74 g/mol. Its IUPAC name is benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID142683565
Molecular FormulaC31H38N2O5Si
Molecular Weight546.74 g/mol
Exact Mass546.25
IUPAC Namebenzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOCNC(=O)[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H38N2O5Si/c1-31(2,3)39(26-16-10-6-11-17-26,27-18-12-7-13-19-27)38-25-20-28(29(34)32-23-36-4)33(21-25)30(35)37-22-24-14-8-5-9-15-24/h5-19,25,28H,20-23H2,1-4H3,(H,32,34)/t25-,28-/m1/s1
InChIKeyOEVFFKFALXFCPT-LEAFIULHSA-N
XLogP4.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 175889399
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
dimethyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidine-1,2-dicarboxylate
CID 24787516
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate (CID 142683565) is benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate is COCNC(=O)[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is OEVFFKFALXFCPT-LEAFIULHSA-N. The full InChI is InChI=1S/C31H38N2O5Si/c1-31(2,3)39(26-16-10-6-11-17-26,27-18-12-7-13-19-27)38-25-20-28(29(34)32-23-36-4)33(21-25)30(35)37-22-24-14-8-5-9-15-24/h5-19,25,28H,20-23H2,1-4H3,(H,32,34)/t25-,28-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 546.74 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142683565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).