methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate

C20H33NO4Si — CID 23247555

IUPACmethyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H33NO4Si/c1-20(2,3)26(5,6)25-17-13-21-16(12-18(22)23-4)19(17)24-14-15-10-8-7-9-11-15/h7-11,16-17,19,21H,12-14H2,1-6H3/t16-,17+,19-/m0/s1
InChIKeyNCKWHEOQZSKEAQ-SCTDSRPQSA-N
MW379.57 g/mol
LogP3.50
Rot. Bonds7

About methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate

methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate (PubChem CID 23247555) has the molecular formula C20H33NO4Si and a molecular weight of 379.57 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate
PubChem CID23247555
Molecular FormulaC20H33NO4Si
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Namemethyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H33NO4Si/c1-20(2,3)26(5,6)25-17-13-21-16(12-18(22)23-4)19(17)24-14-15-10-8-7-9-11-15/h7-11,16-17,19,21H,12-14H2,1-6H3/t16-,17+,19-/m0/s1
InChIKeyNCKWHEOQZSKEAQ-SCTDSRPQSA-N
XLogP3.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate (CID 23247555) is methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1NC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate?
The InChIKey is NCKWHEOQZSKEAQ-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H33NO4Si/c1-20(2,3)26(5,6)25-17-13-21-16(12-18(22)23-4)19(17)24-14-15-10-8-7-9-11-15/h7-11,16-17,19,21H,12-14H2,1-6H3/t16-,17+,19-/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate?
methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate has a molecular weight of 379.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate is sourced from PubChem (CID 23247555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).