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

C22H44N2O4Si — CID 54292026

IUPACtert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(C(O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H44N2O4Si/c1-21(2,3)27-20(26)24-15-17(28-29(8,9)22(4,5)6)14-18(24)19(25)16-10-12-23(7)13-11-16/h16-19,25H,10-15H2,1-9H3/t17?,18-,19?/m0/s1
InChIKeyRYECZTQZSNTISX-XBMUEBEBSA-N
MW428.69 g/mol
LogP4.09
Rot. Bonds4

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

tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 54292026) has the molecular formula C22H44N2O4Si and a molecular weight of 428.69 g/mol. Its IUPAC name is tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID54292026
Molecular FormulaC22H44N2O4Si
Molecular Weight428.69 g/mol
Exact Mass428.31
IUPAC Nametert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(C(O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H44N2O4Si/c1-21(2,3)27-20(26)24-15-17(28-29(8,9)22(4,5)6)14-18(24)19(25)16-10-12-23(7)13-11-16/h16-19,25H,10-15H2,1-9H3/t17?,18-,19?/m0/s1
InChIKeyRYECZTQZSNTISX-XBMUEBEBSA-N
XLogP4.09
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.69
LogP ≤ 54.09
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-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate (CID 54292026) is tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate is CN1CCC(C(O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RYECZTQZSNTISX-XBMUEBEBSA-N. The full InChI is InChI=1S/C22H44N2O4Si/c1-21(2,3)27-20(26)24-15-17(28-29(8,9)22(4,5)6)14-18(24)19(25)16-10-12-23(7)13-11-16/h16-19,25H,10-15H2,1-9H3/t17?,18-,19?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(1-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 428.69 g/mol, XLogP of 4.09, 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-methylpiperidin-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54292026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).