1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate

C17H17F2NO4 — CID 129314568

IUPAC1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H17F2NO4/c1-17(2,3)24-16(22)20-9-10(7-14(20)15(21)23-4)12-6-5-11(18)8-13(12)19/h5-9H,1-4H3
InChIKeyWAKLKCNCBQZEQN-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.00
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate (PubChem CID 129314568) has the molecular formula C17H17F2NO4 and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
PubChem CID129314568
Molecular FormulaC17H17F2NO4
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H17F2NO4/c1-17(2,3)24-16(22)20-9-10(7-14(20)15(21)23-4)12-6-5-11(18)8-13(12)19/h5-9H,1-4H3
InChIKeyWAKLKCNCBQZEQN-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2,4-difluorophenyl)-4-formyl-3-methoxypyrrole-1-carboxylate
CID 162519687
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
CID 172556704
tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
CID 155231667
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
CID 156632011
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate (CID 129314568) is 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate is COC(=O)c1cc(-c2ccc(F)cc2F)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate?
The InChIKey is WAKLKCNCBQZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4/c1-17(2,3)24-16(22)20-9-10(7-14(20)15(21)23-4)12-6-5-11(18)8-13(12)19/h5-9H,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate has a molecular weight of 337.32 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 129314568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).