benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C28H39NO6Si — CID 134850815

IUPACbenzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H39NO6Si/c1-20(30)34-26-24(17-21-13-15-23(32-5)16-14-21)29(18-25(26)35-36(6,7)28(2,3)4)27(31)33-19-22-11-9-8-10-12-22/h8-16,24-26H,17-19H2,1-7H3/t24-,25+,26+/m1/s1
InChIKeyMXVRQHCYJZLHOG-ZNZIZOMTSA-N
MW513.71 g/mol
LogP5.58
Rot. Bonds8

About benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 134850815) has the molecular formula C28H39NO6Si and a molecular weight of 513.71 g/mol. Its IUPAC name is benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID134850815
Molecular FormulaC28H39NO6Si
Molecular Weight513.71 g/mol
Exact Mass513.25
IUPAC Namebenzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H39NO6Si/c1-20(30)34-26-24(17-21-13-15-23(32-5)16-14-21)29(18-25(26)35-36(6,7)28(2,3)4)27(31)33-19-22-11-9-8-10-12-22/h8-16,24-26H,17-19H2,1-7H3/t24-,25+,26+/m1/s1
InChIKeyMXVRQHCYJZLHOG-ZNZIZOMTSA-N
XLogP5.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 134850815) is benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MXVRQHCYJZLHOG-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H39NO6Si/c1-20(30)34-26-24(17-21-13-15-23(32-5)16-14-21)29(18-25(26)35-36(6,7)28(2,3)4)27(31)33-19-22-11-9-8-10-12-22/h8-16,24-26H,17-19H2,1-7H3/t24-,25+,26+/m1/s1.
What are the key properties of benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 513.71 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134850815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).