tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C28H48N2O4Si — CID 57121560

IUPACtert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H48N2O4Si/c1-27(2,3)33-26(32)30-20-23(34-35(7,8)28(4,5)6)18-24(30)25(31)22-14-16-29(17-15-22)19-21-12-10-9-11-13-21/h9-13,22-25,31H,14-20H2,1-8H3/t23-,24+,25?/m1/s1
InChIKeyNJDYERVJLSXJRY-CSIQULDISA-N
MW504.79 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 57121560) has the molecular formula C28H48N2O4Si and a molecular weight of 504.79 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID57121560
Molecular FormulaC28H48N2O4Si
Molecular Weight504.79 g/mol
Exact Mass504.34
IUPAC Nametert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H48N2O4Si/c1-27(2,3)33-26(32)30-20-23(34-35(7,8)28(4,5)6)18-24(30)25(31)22-14-16-29(17-15-22)19-21-12-10-9-11-13-21/h9-13,22-25,31H,14-20H2,1-8H3/t23-,24+,25?/m1/s1
InChIKeyNJDYERVJLSXJRY-CSIQULDISA-N
XLogP5.66
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 55.66
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,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 57121560) is tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is NJDYERVJLSXJRY-CSIQULDISA-N. The full InChI is InChI=1S/C28H48N2O4Si/c1-27(2,3)33-26(32)30-20-23(34-35(7,8)28(4,5)6)18-24(30)25(31)22-14-16-29(17-15-22)19-21-12-10-9-11-13-21/h9-13,22-25,31H,14-20H2,1-8H3/t23-,24+,25?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 504.79 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57121560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).