tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C30H51NO4Si — CID 173270727

IUPACtert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCCCC(C[C@@H]1[C@H](C(O[SiH](C)C)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1)C(C)=O
InChIInChI=1S/C30H51NO4Si/c1-11-15-23(21(2)32)18-25-24(27(29(3,4)5)35-36(9)10)19-26(28(33)34-30(6,7)8)31(25)20-22-16-13-12-14-17-22/h12-14,16-17,23-27,36H,11,15,18-20H2,1-10H3/t23?,24-,25-,26-,27?/m1/s1
InChIKeyUNGZIELTRTVSFG-FTBNBGDLSA-N
MW517.83 g/mol
LogP6.40
Rot. Bonds11

About tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 173270727) has the molecular formula C30H51NO4Si and a molecular weight of 517.83 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID173270727
Molecular FormulaC30H51NO4Si
Molecular Weight517.83 g/mol
Exact Mass517.36
IUPAC Nametert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCCCC(C[C@@H]1[C@H](C(O[SiH](C)C)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1)C(C)=O
InChIInChI=1S/C30H51NO4Si/c1-11-15-23(21(2)32)18-25-24(27(29(3,4)5)35-36(9)10)19-26(28(33)34-30(6,7)8)31(25)20-22-16-13-12-14-17-22/h12-14,16-17,23-27,36H,11,15,18-20H2,1-10H3/t23?,24-,25-,26-,27?/m1/s1
InChIKeyUNGZIELTRTVSFG-FTBNBGDLSA-N
XLogP6.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.83
LogP ≤ 56.40
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,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 173270727) is tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CCCC(C[C@@H]1[C@H](C(O[SiH](C)C)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1)C(C)=O.
What is the InChIKey of tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is UNGZIELTRTVSFG-FTBNBGDLSA-N. The full InChI is InChI=1S/C30H51NO4Si/c1-11-15-23(21(2)32)18-25-24(27(29(3,4)5)35-36(9)10)19-26(28(33)34-30(6,7)8)31(25)20-22-16-13-12-14-17-22/h12-14,16-17,23-27,36H,11,15,18-20H2,1-10H3/t23?,24-,25-,26-,27?/m1/s1.
What are the key properties of tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 517.83 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 173270727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).