benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate

C30H43NO6Si — CID 11114250

IUPACbenzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C30H43NO6Si/c1-23(32)37-27-17-19-31(29(33)35-22-25-15-11-8-12-16-25)28(27)26(34-21-24-13-9-7-10-14-24)18-20-36-38(5,6)30(2,3)4/h7-16,26-28H,17-22H2,1-6H3/t26-,27+,28+/m0/s1
InChIKeyMDIMQJSRPWDKQC-UPRLRBBYSA-N
MW541.76 g/mol
LogP6.33
Rot. Bonds11

About benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate

benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate (PubChem CID 11114250) has the molecular formula C30H43NO6Si and a molecular weight of 541.76 g/mol. Its IUPAC name is benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
PubChem CID11114250
Molecular FormulaC30H43NO6Si
Molecular Weight541.76 g/mol
Exact Mass541.29
IUPAC Namebenzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C30H43NO6Si/c1-23(32)37-27-17-19-31(29(33)35-22-25-15-11-8-12-16-25)28(27)26(34-21-24-13-9-7-10-14-24)18-20-36-38(5,6)30(2,3)4/h7-16,26-28H,17-22H2,1-6H3/t26-,27+,28+/m0/s1
InChIKeyMDIMQJSRPWDKQC-UPRLRBBYSA-N
XLogP6.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propoxy]acetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57697097
(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68284093
Dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
CID 77462489
benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217988
benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217990
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 142420440
dibenzyl (2R,3S,4S)-4-fluoro-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 142503988
(2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 153638520
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate
CID 11546863
tert-butyl (4R)-4-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11953595

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate (CID 11114250) is benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is MDIMQJSRPWDKQC-UPRLRBBYSA-N. The full InChI is InChI=1S/C30H43NO6Si/c1-23(32)37-27-17-19-31(29(33)35-22-25-15-11-8-12-16-25)28(27)26(34-21-24-13-9-7-10-14-24)18-20-36-38(5,6)30(2,3)4/h7-16,26-28H,17-22H2,1-6H3/t26-,27+,28+/m0/s1.
What are the key properties of benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate?
benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 541.76 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-acetyloxy-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11114250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).