ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C18H33NO4Si — CID 11132019

IUPACethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4Si/c1-10-22-15(20)14(19-16(21)23-17(2,3)4)12-11-13-24(8,9)18(5,6)7/h14H,10,12H2,1-9H3,(H,19,21)
InChIKeyPYIVMYZNOIYCSS-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.88
Rot. Bonds4

About ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 11132019) has the molecular formula C18H33NO4Si and a molecular weight of 355.55 g/mol. Its IUPAC name is ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID11132019
Molecular FormulaC18H33NO4Si
Molecular Weight355.55 g/mol
Exact Mass355.22
IUPAC Nameethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4Si/c1-10-22-15(20)14(19-16(21)23-17(2,3)4)12-11-13-24(8,9)18(5,6)7/h14H,10,12H2,1-9H3,(H,19,21)
InChIKeyPYIVMYZNOIYCSS-UHFFFAOYSA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 11132019) is ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is CCOC(=O)C(CC#C[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is PYIVMYZNOIYCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4Si/c1-10-22-15(20)14(19-16(21)23-17(2,3)4)12-11-13-24(8,9)18(5,6)7/h14H,10,12H2,1-9H3,(H,19,21).
What are the key properties of ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 355.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[tert-butyl(dimethyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 11132019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).