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

C21H42N2O3Si — CID 18657894

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
SMILESCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H42N2O3Si/c1-20(2,3)25-19(24)23-15-17(26-27(8,9)21(4,5)6)14-18(23)16-10-12-22(7)13-11-16/h16-18H,10-15H2,1-9H3/t17-,18+/m1/s1
InChIKeyYSOPTHJOMVWAAA-MSOLQXFVSA-N
MW398.66 g/mol
LogP4.73
Rot. Bonds3

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

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 18657894) has the molecular formula C21H42N2O3Si and a molecular weight of 398.66 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
PubChem CID18657894
Molecular FormulaC21H42N2O3Si
Molecular Weight398.66 g/mol
Exact Mass398.30
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
SMILESCN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H42N2O3Si/c1-20(2,3)25-19(24)23-15-17(26-27(8,9)21(4,5)6)14-18(23)16-10-12-22(7)13-11-16/h16-18H,10-15H2,1-9H3/t17-,18+/m1/s1
InChIKeyYSOPTHJOMVWAAA-MSOLQXFVSA-N
XLogP4.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 54.73
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 tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate (CID 18657894) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate is CN1CCC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is YSOPTHJOMVWAAA-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H42N2O3Si/c1-20(2,3)25-19(24)23-15-17(26-27(8,9)21(4,5)6)14-18(23)16-10-12-22(7)13-11-16/h16-18H,10-15H2,1-9H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 398.66 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18657894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).