methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate

C23H31NO3Si — CID 164521524

IUPACmethyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C
InChIInChI=1S/C23H31NO3Si/c1-23(2,3)28(18-12-8-6-9-13-18,19-14-10-7-11-15-19)27-20-16-17-24(4)21(20)22(25)26-5/h6-15,20-21H,16-17H2,1-5H3/t20-,21+/m1/s1
InChIKeyQZMIYMHMALJRFN-RTWAWAEBSA-N
MW397.59 g/mol
LogP2.81
Rot. Bonds5

About methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate

methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate (PubChem CID 164521524) has the molecular formula C23H31NO3Si and a molecular weight of 397.59 g/mol. Its IUPAC name is methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate
PubChem CID164521524
Molecular FormulaC23H31NO3Si
Molecular Weight397.59 g/mol
Exact Mass397.21
IUPAC Namemethyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C
InChIInChI=1S/C23H31NO3Si/c1-23(2,3)28(18-12-8-6-9-13-18,19-14-10-7-11-15-19)27-20-16-17-24(4)21(20)22(25)26-5/h6-15,20-21H,16-17H2,1-5H3/t20-,21+/m1/s1
InChIKeyQZMIYMHMALJRFN-RTWAWAEBSA-N
XLogP2.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate (CID 164521524) is methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C.
What is the InChIKey of methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate?
The InChIKey is QZMIYMHMALJRFN-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H31NO3Si/c1-23(2,3)28(18-12-8-6-9-13-18,19-14-10-7-11-15-19)27-20-16-17-24(4)21(20)22(25)26-5/h6-15,20-21H,16-17H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate?
methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate has a molecular weight of 397.59 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 164521524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).