1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate

C30H49F2NO4Si — CID 173233581

IUPAC1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate
SMILESCCCC(F)OC(=O)[C@H]1C[C@@H](C(O[SiH](C)C)C(F)CCC)[C@@H](CC(CCC)C(C)=O)N1Cc1ccccc1
InChIInChI=1S/C30H49F2NO4Si/c1-7-13-23(21(4)34)18-26-24(29(37-38(5)6)25(31)14-8-2)19-27(30(35)36-28(32)15-9-3)33(26)20-22-16-11-10-12-17-22/h10-12,16-17,23-29,38H,7-9,13-15,18-20H2,1-6H3/t23?,24-,25?,26-,27-,28?,29?/m1/s1
InChIKeyJXRVROXFIHPTST-LSFFJHDVSA-N
MW553.81 g/mol
LogP6.79
Rot. Bonds17

About 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate

1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate (PubChem CID 173233581) has the molecular formula C30H49F2NO4Si and a molecular weight of 553.81 g/mol. Its IUPAC name is 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate
PubChem CID173233581
Molecular FormulaC30H49F2NO4Si
Molecular Weight553.81 g/mol
Exact Mass553.34
IUPAC Name1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate
SMILESCCCC(F)OC(=O)[C@H]1C[C@@H](C(O[SiH](C)C)C(F)CCC)[C@@H](CC(CCC)C(C)=O)N1Cc1ccccc1
InChIInChI=1S/C30H49F2NO4Si/c1-7-13-23(21(4)34)18-26-24(29(37-38(5)6)25(31)14-8-2)19-27(30(35)36-28(32)15-9-3)33(26)20-22-16-11-10-12-17-22/h10-12,16-17,23-29,38H,7-9,13-15,18-20H2,1-6H3/t23?,24-,25?,26-,27-,28?,29?/m1/s1
InChIKeyJXRVROXFIHPTST-LSFFJHDVSA-N
XLogP6.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 56.79
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 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate (CID 173233581) is 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate is CCCC(F)OC(=O)[C@H]1C[C@@H](C(O[SiH](C)C)C(F)CCC)[C@@H](CC(CCC)C(C)=O)N1Cc1ccccc1.
What is the InChIKey of 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate?
The InChIKey is JXRVROXFIHPTST-LSFFJHDVSA-N. The full InChI is InChI=1S/C30H49F2NO4Si/c1-7-13-23(21(4)34)18-26-24(29(37-38(5)6)25(31)14-8-2)19-27(30(35)36-28(32)15-9-3)33(26)20-22-16-11-10-12-17-22/h10-12,16-17,23-29,38H,7-9,13-15,18-20H2,1-6H3/t23?,24-,25?,26-,27-,28?,29?/m1/s1.
What are the key properties of 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate?
1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate has a molecular weight of 553.81 g/mol, XLogP of 6.79, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 173233581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).