tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate

C20H40N2O4Si — CID 54205558

IUPACtert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN1CC(C(O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H40N2O4Si/c1-19(2,3)25-18(24)22-13-15(26-27(8,9)20(4,5)6)10-16(22)17(23)14-11-21(7)12-14/h14-17,23H,10-13H2,1-9H3/t15?,16-,17?/m0/s1
InChIKeyPSFSIUBKKUVSNX-CGZBRXJRSA-N
MW400.64 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 54205558) has the molecular formula C20H40N2O4Si and a molecular weight of 400.64 g/mol. Its IUPAC name is tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID54205558
Molecular FormulaC20H40N2O4Si
Molecular Weight400.64 g/mol
Exact Mass400.28
IUPAC Nametert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN1CC(C(O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H40N2O4Si/c1-19(2,3)25-18(24)22-13-15(26-27(8,9)20(4,5)6)10-16(22)17(23)14-11-21(7)12-14/h14-17,23H,10-13H2,1-9H3/t15?,16-,17?/m0/s1
InChIKeyPSFSIUBKKUVSNX-CGZBRXJRSA-N
XLogP3.31
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 53.31
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 tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate (CID 54205558) is tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate is CN1CC(C(O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PSFSIUBKKUVSNX-CGZBRXJRSA-N. The full InChI is InChI=1S/C20H40N2O4Si/c1-19(2,3)25-18(24)22-13-15(26-27(8,9)20(4,5)6)10-16(22)17(23)14-11-21(7)12-14/h14-17,23H,10-13H2,1-9H3/t15?,16-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 400.64 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylazetidin-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54205558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).