4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid

C13H19NO4 — CID 91186163

IUPAC4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C)c1C(=O)O
InChIInChI=1S/C13H19NO4/c1-6-8-9(11(15)16)7(2)14-10(8)12(17)18-13(3,4)5/h14H,6H2,1-5H3,(H,15,16)
InChIKeyTUDLTXUVDLGVIV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.54
Rot. Bonds3

About 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid

4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 91186163) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
PubChem CID91186163
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C)c1C(=O)O
InChIInChI=1S/C13H19NO4/c1-6-8-9(11(15)16)7(2)14-10(8)12(17)18-13(3,4)5/h14H,6H2,1-5H3,(H,15,16)
InChIKeyTUDLTXUVDLGVIV-UHFFFAOYSA-N
XLogP2.54
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 86609514
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336
4-ethyl-2-methyl-5-prop-1-en-2-yl-1H-pyrrole-3-carboxylic acid
CID 143917610
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 71756338
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925704
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10222194
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
CID 173240112
2-[[2-(diethylamino)ethylamino]methyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 159375194
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid (CID 91186163) is 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid is CCc1c(C(=O)OC(C)(C)C)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is TUDLTXUVDLGVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-8-9(11(15)16)7(2)14-10(8)12(17)18-13(3,4)5/h14H,6H2,1-5H3,(H,15,16).
What are the key properties of 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 91186163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).