tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C23H39NO4Si — CID 20800662

IUPACtert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)CC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-22(2,3)28-21(25)24-15-20(26-16-18-12-10-9-11-13-18)14-19(24)17-27-29(7,8)23(4,5)6/h9-13,19-20H,14-17H2,1-8H3
InChIKeyOOAXEBOCLAYWLW-UHFFFAOYSA-N
MW421.65 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 20800662) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID20800662
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Nametert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)CC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-22(2,3)28-21(25)24-15-20(26-16-18-12-10-9-11-13-18)14-19(24)17-27-29(7,8)23(4,5)6/h9-13,19-20H,14-17H2,1-8H3
InChIKeyOOAXEBOCLAYWLW-UHFFFAOYSA-N
XLogP5.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 55.60
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 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 20800662) is tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccccc2)CC1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is OOAXEBOCLAYWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-22(2,3)28-21(25)24-15-20(26-16-18-12-10-9-11-13-18)14-19(24)17-27-29(7,8)23(4,5)6/h9-13,19-20H,14-17H2,1-8H3.
What are the key properties of tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 421.65 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 20800662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).