tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate

C18H23BrF3NO4 — CID 175949987

IUPACtert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate
SMILESCCOC(=O)CCc1cc(C2(C(F)(F)F)CC2)n(C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C18H23BrF3NO4/c1-5-26-13(24)7-6-11-10-12(17(8-9-17)18(20,21)22)23(14(11)19)15(25)27-16(2,3)4/h10H,5-9H2,1-4H3
InChIKeySYXBOBRCTMFBEU-UHFFFAOYSA-N
MW454.28 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate

tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate (PubChem CID 175949987) has the molecular formula C18H23BrF3NO4 and a molecular weight of 454.28 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate
PubChem CID175949987
Molecular FormulaC18H23BrF3NO4
Molecular Weight454.28 g/mol
Exact Mass453.08
IUPAC Nametert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate
SMILESCCOC(=O)CCc1cc(C2(C(F)(F)F)CC2)n(C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C18H23BrF3NO4/c1-5-26-13(24)7-6-11-10-12(17(8-9-17)18(20,21)22)23(14(11)19)15(25)27-16(2,3)4/h10H,5-9H2,1-4H3
InChIKeySYXBOBRCTMFBEU-UHFFFAOYSA-N
XLogP5.12
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate (CID 175949987) is tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate is CCOC(=O)CCc1cc(C2(C(F)(F)F)CC2)n(C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate?
The InChIKey is SYXBOBRCTMFBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3NO4/c1-5-26-13(24)7-6-11-10-12(17(8-9-17)18(20,21)22)23(14(11)19)15(25)27-16(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate?
tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate has a molecular weight of 454.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate is sourced from PubChem (CID 175949987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).