tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C29H41NO5Si — CID 15885331

IUPACtert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H41NO5Si/c1-28(2,3)34-27(32)30-20-24(35-36(7,8)29(4,5)6)25(23(30)19-21-15-11-9-12-16-21)33-26(31)22-17-13-10-14-18-22/h9-18,23-25H,19-20H2,1-8H3/t23-,24+,25+/m1/s1
InChIKeyPEUSUKZZABXNOJ-DSITVLBTSA-N
MW511.74 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 15885331) has the molecular formula C29H41NO5Si and a molecular weight of 511.74 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID15885331
Molecular FormulaC29H41NO5Si
Molecular Weight511.74 g/mol
Exact Mass511.28
IUPAC Nametert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H41NO5Si/c1-28(2,3)34-27(32)30-20-24(35-36(7,8)29(4,5)6)25(23(30)19-21-15-11-9-12-16-21)33-26(31)22-17-13-10-14-18-22/h9-18,23-25H,19-20H2,1-8H3/t23-,24+,25+/m1/s1
InChIKeyPEUSUKZZABXNOJ-DSITVLBTSA-N
XLogP6.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 15885331) is tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is PEUSUKZZABXNOJ-DSITVLBTSA-N. The full InChI is InChI=1S/C29H41NO5Si/c1-28(2,3)34-27(32)30-20-24(35-36(7,8)29(4,5)6)25(23(30)19-21-15-11-9-12-16-21)33-26(31)22-17-13-10-14-18-22/h9-18,23-25H,19-20H2,1-8H3/t23-,24+,25+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 511.74 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 15885331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).