[(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate

C28H39FN2O4Si — CID 90059592

IUPAC[(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate
SMILESCC(=O)NC[C@@H]1[C@@H](F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H39FN2O4Si/c1-20(32)30-17-23-25(29)26(35-36(5,6)28(2,3)4)24(31(23)18-21-13-9-7-10-14-21)19-34-27(33)22-15-11-8-12-16-22/h7-16,23-26H,17-19H2,1-6H3,(H,30,32)/t23-,24-,25-,26-/m1/s1
InChIKeyCBUBCCWPBJBXHE-VEYUFSJPSA-N
MW514.71 g/mol
LogP4.96
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate (PubChem CID 90059592) has the molecular formula C28H39FN2O4Si and a molecular weight of 514.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate
PubChem CID90059592
Molecular FormulaC28H39FN2O4Si
Molecular Weight514.71 g/mol
Exact Mass514.27
IUPAC Name[(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate
SMILESCC(=O)NC[C@@H]1[C@@H](F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C28H39FN2O4Si/c1-20(32)30-17-23-25(29)26(35-36(5,6)28(2,3)4)24(31(23)18-21-13-9-7-10-14-21)19-34-27(33)22-15-11-8-12-16-22/h7-16,23-26H,17-19H2,1-6H3,(H,30,32)/t23-,24-,25-,26-/m1/s1
InChIKeyCBUBCCWPBJBXHE-VEYUFSJPSA-N
XLogP4.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate (CID 90059592) is [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate is CC(=O)NC[C@@H]1[C@@H](F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate?
The InChIKey is CBUBCCWPBJBXHE-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H39FN2O4Si/c1-20(32)30-17-23-25(29)26(35-36(5,6)28(2,3)4)24(31(23)18-21-13-9-7-10-14-21)19-34-27(33)22-15-11-8-12-16-22/h7-16,23-26H,17-19H2,1-6H3,(H,30,32)/t23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate has a molecular weight of 514.71 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(acetamidomethyl)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 90059592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).