ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate

C21H28FNO3 — CID 66670254

IUPACethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(CO)c(C(C)(C)C)n(CCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H28FNO3/c1-6-26-20(25)18-14(2)23(19(17(18)13-24)21(3,4)5)12-11-15-7-9-16(22)10-8-15/h7-10,24H,6,11-13H2,1-5H3
InChIKeyQQPTXILVDSCQBY-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.14
Rot. Bonds6

About ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate

ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate (PubChem CID 66670254) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate
PubChem CID66670254
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nameethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(CO)c(C(C)(C)C)n(CCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H28FNO3/c1-6-26-20(25)18-14(2)23(19(17(18)13-24)21(3,4)5)12-11-15-7-9-16(22)10-8-15/h7-10,24H,6,11-13H2,1-5H3
InChIKeyQQPTXILVDSCQBY-UHFFFAOYSA-N
XLogP4.14
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
CID 58985823
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate
CID 14726081
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 158306004
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599
ethyl 3-amino-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425003
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4543493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate (CID 66670254) is ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1c(CO)c(C(C)(C)C)n(CCc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is QQPTXILVDSCQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-6-26-20(25)18-14(2)23(19(17(18)13-24)21(3,4)5)12-11-15-7-9-16(22)10-8-15/h7-10,24H,6,11-13H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate?
ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 66670254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).