diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate

C12H13F3N2O5 — CID 15365373

IUPACdiethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1NC(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O5/c1-3-21-9(18)6-5-16-8(10(19)22-4-2)7(6)17-11(20)12(13,14)15/h5,16H,3-4H2,1-2H3,(H,17,20)
InChIKeyPOJNRNLTIUOUGZ-UHFFFAOYSA-N
MW322.24 g/mol
LogP1.87
Rot. Bonds5

About diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate

diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate (PubChem CID 15365373) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate
PubChem CID15365373
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Namediethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1NC(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O5/c1-3-21-9(18)6-5-16-8(10(19)22-4-2)7(6)17-11(20)12(13,14)15/h5,16H,3-4H2,1-2H3,(H,17,20)
InChIKeyPOJNRNLTIUOUGZ-UHFFFAOYSA-N
XLogP1.87
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-1H-pyrrole-2,4-dicarboxylic acid di-tert-butyl ester
CID 44306937
3-Methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-ethyl ester
CID 44306948
3-Methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester
CID 44306949
4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307069
4-O-(3,3-dimethylbutan-2-yl) 2-O-(1-ethylpyrrolidin-3-yl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307139
2-O-tert-butyl 4-O-(3,3-dimethylbutan-2-yl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307214
2-O-[1-(dimethylamino)propan-2-yl] 4-O-(3,3-dimethylbutan-2-yl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307245
4-O-tert-butyl 2-O-(cyclopropylmethyl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307299
4-O-[(2S)-3,3-dimethylbutan-2-yl] 2-O-propyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44430062
[(2S)-3,3-dimethylbutan-2-yl] 5-(2-methoxyethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 44430063
2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
CID 11084808
Diethyl 3-methyl-1h-pyrrole-2,4-dicarboxylate
CID 226731

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate (CID 15365373) is diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c[nH]c(C(=O)OCC)c1NC(=O)C(F)(F)F.
What is the InChIKey of diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is POJNRNLTIUOUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-3-21-9(18)6-5-16-8(10(19)22-4-2)7(6)17-11(20)12(13,14)15/h5,16H,3-4H2,1-2H3,(H,17,20).
What are the key properties of diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 322.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 15365373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).