benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate

C19H28ClNO4Si — CID 134955827

IUPACbenzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)Cl)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H28ClNO4Si/c1-19(2,3)26(4,5)25-15-11-16(17(20)22)21(12-15)18(23)24-13-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyUWAMCQXKOFWSCU-CVEARBPZSA-N
MW397.98 g/mol
LogP4.55
Rot. Bonds5

About benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate

benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate (PubChem CID 134955827) has the molecular formula C19H28ClNO4Si and a molecular weight of 397.98 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate
PubChem CID134955827
Molecular FormulaC19H28ClNO4Si
Molecular Weight397.98 g/mol
Exact Mass397.15
IUPAC Namebenzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)Cl)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H28ClNO4Si/c1-19(2,3)26(4,5)25-15-11-16(17(20)22)21(12-15)18(23)24-13-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyUWAMCQXKOFWSCU-CVEARBPZSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.98
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate (CID 134955827) is benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)Cl)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate?
The InChIKey is UWAMCQXKOFWSCU-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28ClNO4Si/c1-19(2,3)26(4,5)25-15-11-16(17(20)22)21(12-15)18(23)24-13-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate has a molecular weight of 397.98 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134955827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).