ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate

C14H21F3N2O3 — CID 166516962

IUPACethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1NCCOC(C)C(F)(F)F
InChIInChI=1S/C14H21F3N2O3/c1-5-21-13(20)12-11(8(2)9(3)19-12)18-6-7-22-10(4)14(15,16)17/h10,18-19H,5-7H2,1-4H3
InChIKeyOPXAKLFVCWOCPR-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.19
Rot. Bonds7

About ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate

ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166516962) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166516962
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Nameethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C)c1NCCOC(C)C(F)(F)F
InChIInChI=1S/C14H21F3N2O3/c1-5-21-13(20)12-11(8(2)9(3)19-12)18-6-7-22-10(4)14(15,16)17/h10,18-19H,5-7H2,1-4H3
InChIKeyOPXAKLFVCWOCPR-UHFFFAOYSA-N
XLogP3.19
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate (CID 166516962) is ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C)c1NCCOC(C)C(F)(F)F.
What is the InChIKey of ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is OPXAKLFVCWOCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c1-5-21-13(20)12-11(8(2)9(3)19-12)18-6-7-22-10(4)14(15,16)17/h10,18-19H,5-7H2,1-4H3.
What are the key properties of ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate?
ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 322.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).