tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate

C30H43NO4Si — CID 164668420

IUPACtert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate
SMILESC/C(=C\[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H43NO4Si/c1-22(27(32)24-18-14-11-15-19-24)20-25(21-34-36(8,9)30(5,6)7)26(23-16-12-10-13-17-23)31-28(33)35-29(2,3)4/h10-20,25-26H,21H2,1-9H3,(H,31,33)/b22-20+/t25-,26-/m1/s1
InChIKeyQLNUOWIFDCZUAR-CKKASIRQSA-N
MW509.76 g/mol
LogP7.72
Rot. Bonds9

About tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate

tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate (PubChem CID 164668420) has the molecular formula C30H43NO4Si and a molecular weight of 509.76 g/mol. Its IUPAC name is tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate
PubChem CID164668420
Molecular FormulaC30H43NO4Si
Molecular Weight509.76 g/mol
Exact Mass509.30
IUPAC Nametert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate
SMILESC/C(=C\[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H43NO4Si/c1-22(27(32)24-18-14-11-15-19-24)20-25(21-34-36(8,9)30(5,6)7)26(23-16-12-10-13-17-23)31-28(33)35-29(2,3)4/h10-20,25-26H,21H2,1-9H3,(H,31,33)/b22-20+/t25-,26-/m1/s1
InChIKeyQLNUOWIFDCZUAR-CKKASIRQSA-N
XLogP7.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate (CID 164668420) is tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate is C/C(=C\[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate?
The InChIKey is QLNUOWIFDCZUAR-CKKASIRQSA-N. The full InChI is InChI=1S/C30H43NO4Si/c1-22(27(32)24-18-14-11-15-19-24)20-25(21-34-36(8,9)30(5,6)7)26(23-16-12-10-13-17-23)31-28(33)35-29(2,3)4/h10-20,25-26H,21H2,1-9H3,(H,31,33)/b22-20+/t25-,26-/m1/s1.
What are the key properties of tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate?
tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate has a molecular weight of 509.76 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1,5-diphenylpent-3-enyl]carbamate is sourced from PubChem (CID 164668420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).