4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid

C18H21NO5 — CID 54707021

IUPAC4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1c(O)c(C(=O)O)cn1CCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(23)14-15(20)13(16(21)22)11-19(14)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3,(H,21,22)
InChIKeyGFTGBRGCIXCRLS-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.09
Rot. Bonds5

About 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid

4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid (PubChem CID 54707021) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid
PubChem CID54707021
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1c(O)c(C(=O)O)cn1CCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(23)14-15(20)13(16(21)22)11-19(14)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3,(H,21,22)
InChIKeyGFTGBRGCIXCRLS-UHFFFAOYSA-N
XLogP3.09
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
CID 10499081
tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
CID 67658914
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
tert-butyl 4-[[5-hydroxy-6-oxo-1-(2-phenylethyl)pyrimidin-4-yl]methyl]piperazine-1-carboxylate
CID 156516284
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate
CID 54676308
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid (CID 54707021) is 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)c1c(O)c(C(=O)O)cn1CCc1ccccc1.
What is the InChIKey of 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid?
The InChIKey is GFTGBRGCIXCRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2,3)24-17(23)14-15(20)13(16(21)22)11-19(14)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid?
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 54707021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).