ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate

C17H29F3N2O3Si — CID 166516955

IUPACethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H29F3N2O3Si/c1-7-24-15(23)14-12(8-10-22-14)21-11-9-13(17(18,19)20)25-26(5,6)16(2,3)4/h8,10,13,21-22H,7,9,11H2,1-6H3
InChIKeyVMHVHIGOCZSENY-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.95
Rot. Bonds8

About ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166516955) has the molecular formula C17H29F3N2O3Si and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166516955
Molecular FormulaC17H29F3N2O3Si
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Nameethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H29F3N2O3Si/c1-7-24-15(23)14-12(8-10-22-14)21-11-9-13(17(18,19)20)25-26(5,6)16(2,3)4/h8,10,13,21-22H,7,9,11H2,1-6H3
InChIKeyVMHVHIGOCZSENY-UHFFFAOYSA-N
XLogP4.95
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
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 ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate (CID 166516955) is ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is VMHVHIGOCZSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2O3Si/c1-7-24-15(23)14-12(8-10-22-14)21-11-9-13(17(18,19)20)25-26(5,6)16(2,3)4/h8,10,13,21-22H,7,9,11H2,1-6H3.
What are the key properties of ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).