tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

C16H19NO3 — CID 46769597

IUPACtert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3/c1-10-12(15(19)20-16(2,3)4)14(18)13(17-10)11-8-6-5-7-9-11/h5-9,17-18H,1-4H3
InChIKeyGMASKKCMXLFOBE-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 46769597) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
PubChem CID46769597
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3/c1-10-12(15(19)20-16(2,3)4)14(18)13(17-10)11-8-6-5-7-9-11/h5-9,17-18H,1-4H3
InChIKeyGMASKKCMXLFOBE-UHFFFAOYSA-N
XLogP3.65
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
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tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54440936
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
CID 162139404
CID 162139404
tert-butyl 4-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 15073223
1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
CID 70080135
dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
CID 101222068
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
CID 71111006
CID 71111006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate (CID 46769597) is tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is GMASKKCMXLFOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-12(15(19)20-16(2,3)4)14(18)13(17-10)11-8-6-5-7-9-11/h5-9,17-18H,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46769597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).