tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate

C26H31NO2Si — CID 10409743

IUPACtert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate
SMILES[C-]#[N+]C(CC#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO2Si/c1-25(2,3)29-24(28)23(27-7)19-14-20-30(26(4,5)6,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h8-13,15-18,23H,19H2,1-6H3
InChIKeySBCRATDLOBGIDS-UHFFFAOYSA-N
MW417.63 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate

tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate (PubChem CID 10409743) has the molecular formula C26H31NO2Si and a molecular weight of 417.63 g/mol. Its IUPAC name is tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate.

Molecular Properties

Compound Nametert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate
PubChem CID10409743
Molecular FormulaC26H31NO2Si
Molecular Weight417.63 g/mol
Exact Mass417.21
IUPAC Nametert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate
SMILES[C-]#[N+]C(CC#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO2Si/c1-25(2,3)29-24(28)23(27-7)19-14-20-30(26(4,5)6,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h8-13,15-18,23H,19H2,1-6H3
InChIKeySBCRATDLOBGIDS-UHFFFAOYSA-N
XLogP4.61
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
CID 10007553
ethyl (E)-5-[tert-butyl(diphenyl)silyl]pent-2-en-4-ynoate
CID 11494269
tert-butyl 2-isocyano-4-methylpentanoate
CID 75168707
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl N-[(4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-8-trimethylsilyloct-1-en-7-yn-4-yl]carbamate
CID 54754730
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
bis[tert-butyl(diphenyl)silyl] 2-hydroxybutanedioate
CID 139812746
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate?
The IUPAC name of tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate (CID 10409743) is tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate.
What is the SMILES notation for tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate?
The canonical SMILES for tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate is [C-]#[N+]C(CC#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate?
The InChIKey is SBCRATDLOBGIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2Si/c1-25(2,3)29-24(28)23(27-7)19-14-20-30(26(4,5)6,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h8-13,15-18,23H,19H2,1-6H3.
What are the key properties of tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate?
tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate has a molecular weight of 417.63 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[tert-butyl(diphenyl)silyl]-2-isocyanopent-4-ynoate is sourced from PubChem (CID 10409743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).