ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

C18H28F3N3O5 — CID 166517044

IUPACethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC(CN(C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H28F3N3O5/c1-6-27-15(25)14-12(7-8-23-14)22-9-10-28-13(18(19,20)21)11-24(5)16(26)29-17(2,3)4/h7-8,13,22-23H,6,9-11H2,1-5H3
InChIKeyRUTBLKRRXXOJHZ-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.42
Rot. Bonds9

About ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166517044) has the molecular formula C18H28F3N3O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166517044
Molecular FormulaC18H28F3N3O5
Molecular Weight423.43 g/mol
Exact Mass423.20
IUPAC Nameethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC(CN(C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H28F3N3O5/c1-6-27-15(25)14-12(7-8-23-14)22-9-10-28-13(18(19,20)21)11-24(5)16(26)29-17(2,3)4/h7-8,13,22-23H,6,9-11H2,1-5H3
InChIKeyRUTBLKRRXXOJHZ-UHFFFAOYSA-N
XLogP3.42
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (CID 166517044) is ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCOC(CN(C)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is RUTBLKRRXXOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O5/c1-6-27-15(25)14-12(7-8-23-14)22-9-10-28-13(18(19,20)21)11-24(5)16(26)29-17(2,3)4/h7-8,13,22-23H,6,9-11H2,1-5H3.
What are the key properties of ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).