2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate

C18H18F3NO4 — CID 11728343

IUPAC2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)(F)F)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18F3NO4/c1-17(2,3)26-16(24)22-10-13(18(19,20)21)9-14(22)15(23)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyBJHMBHBPTKWGRD-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.65
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate (PubChem CID 11728343) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
PubChem CID11728343
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)(F)F)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18F3NO4/c1-17(2,3)26-16(24)22-10-13(18(19,20)21)9-14(22)15(23)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyBJHMBHBPTKWGRD-UHFFFAOYSA-N
XLogP4.65
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate (CID 11728343) is 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)n1cc(C(F)(F)F)cc1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate?
The InChIKey is BJHMBHBPTKWGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-17(2,3)26-16(24)22-10-13(18(19,20)21)9-14(22)15(23)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate has a molecular weight of 369.34 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11728343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).