2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate

C19H18F3NO5 — CID 143506999

IUPAC2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H18F3NO5/c1-18(2,3)28-16(25)13-12(9-24)23-15(14(13)19(20,21)22)17(26)27-10-11-7-5-4-6-8-11/h4-9,23H,10H2,1-3H3
InChIKeyRVTFIJFVMGUKHF-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.16
Rot. Bonds5

About 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate

2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 143506999) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID143506999
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H18F3NO5/c1-18(2,3)28-16(25)13-12(9-24)23-15(14(13)19(20,21)22)17(26)27-10-11-7-5-4-6-8-11/h4-9,23H,10H2,1-3H3
InChIKeyRVTFIJFVMGUKHF-UHFFFAOYSA-N
XLogP4.16
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 87678774
4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143507052
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
CID 158703546
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996
3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
CID 121281539
tert-butyl 2-amino-5-formyl-4-methylthiophene-3-carboxylate;methoxymethylbenzene
CID 142259310
benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
CID 178173657
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate (CID 143506999) is 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate is CC(C)(C)OC(=O)c1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RVTFIJFVMGUKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-18(2,3)28-16(25)13-12(9-24)23-15(14(13)19(20,21)22)17(26)27-10-11-7-5-4-6-8-11/h4-9,23H,10H2,1-3H3.
What are the key properties of 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate?
2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 397.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 143506999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).