tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate

C20H37N3O3Si — CID 67272969

IUPACtert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C\C#N)C(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H37N3O3Si/c1-19(2,3)26-18(24)23-14-13-22(12-10-9-11-21)17(15-23)16-25-27(7,8)20(4,5)6/h9-10,17H,12-16H2,1-8H3/b10-9-
InChIKeyRWJCFSLZRJZLPD-KTKRTIGZSA-N
MW395.62 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate (PubChem CID 67272969) has the molecular formula C20H37N3O3Si and a molecular weight of 395.62 g/mol. Its IUPAC name is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate
PubChem CID67272969
Molecular FormulaC20H37N3O3Si
Molecular Weight395.62 g/mol
Exact Mass395.26
IUPAC Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C\C#N)C(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H37N3O3Si/c1-19(2,3)26-18(24)23-14-13-22(12-10-9-11-21)17(15-23)16-25-27(7,8)20(4,5)6/h9-10,17H,12-16H2,1-8H3/b10-9-
InChIKeyRWJCFSLZRJZLPD-KTKRTIGZSA-N
XLogP4.01
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate (CID 67272969) is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C/C=C\C#N)C(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
The InChIKey is RWJCFSLZRJZLPD-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H37N3O3Si/c1-19(2,3)26-18(24)23-14-13-22(12-10-9-11-21)17(15-23)16-25-27(7,8)20(4,5)6/h9-10,17H,12-16H2,1-8H3/b10-9-.
What are the key properties of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate has a molecular weight of 395.62 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3-cyanoprop-2-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 67272969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).