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

C17H18FNO4 — CID 129314655

IUPAC1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H18FNO4/c1-17(2,3)23-16(21)19-10-12(9-14(19)15(20)22-4)11-5-7-13(18)8-6-11/h5-10H,1-4H3
InChIKeyUWCFUKKFCKTUQR-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.86
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate (PubChem CID 129314655) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate
PubChem CID129314655
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H18FNO4/c1-17(2,3)23-16(21)19-10-12(9-14(19)15(20)22-4)11-5-7-13(18)8-6-11/h5-10H,1-4H3
InChIKeyUWCFUKKFCKTUQR-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4783829
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
2-Hydroxyethyl 1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 137645781
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
(4-Fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 4791796

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate (CID 129314655) is 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate is COC(=O)c1cc(-c2ccc(F)cc2)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate?
The InChIKey is UWCFUKKFCKTUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-17(2,3)23-16(21)19-10-12(9-14(19)15(20)22-4)11-5-7-13(18)8-6-11/h5-10H,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.86, 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-(4-fluorophenyl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 129314655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).