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

C36H36F6N2O8 — CID 139090230

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.CC(C)(C)OC(=O)n1cc(C(F)(F)F)cc1C(=O)OCc1ccccc1
InChIInChI=1S/2C18H18F3NO4/c2*1-17(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/h2*4-10H,11H2,1-3H3
InChIKeyLZXHDRHITFEMNS-UHFFFAOYSA-N
MW738.68 g/mol
LogP9.29
Rot. Bonds6

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 139090230) has the molecular formula C36H36F6N2O8 and a molecular weight of 738.68 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 CID139090230
Molecular FormulaC36H36F6N2O8
Molecular Weight738.68 g/mol
Exact Mass738.24
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.CC(C)(C)OC(=O)n1cc(C(F)(F)F)cc1C(=O)OCc1ccccc1
InChIInChI=1S/2C18H18F3NO4/c2*1-17(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/h2*4-10H,11H2,1-3H3
InChIKeyLZXHDRHITFEMNS-UHFFFAOYSA-N
XLogP9.29
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.68
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 142778868
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
CID 118990940
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
CID 22612542
benzyl 3-tert-butylbenzoate
CID 59132221

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 139090230) 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.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 LZXHDRHITFEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18F3NO4/c2*1-17(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/h2*4-10H,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 738.68 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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 139090230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).