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

C13H17NO5 — CID 86609514

IUPAC4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C13H17NO5/c1-5-7-9(11(16)17)8(6-15)14-10(7)12(18)19-13(2,3)4/h6,14H,5H2,1-4H3,(H,16,17)
InChIKeyQJLGHRGSXIXPSW-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.04
Rot. Bonds4

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

4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 86609514) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
PubChem CID86609514
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1C(=O)O
InChIInChI=1S/C13H17NO5/c1-5-7-9(11(16)17)8(6-15)14-10(7)12(18)19-13(2,3)4/h6,14H,5H2,1-4H3,(H,16,17)
InChIKeyQJLGHRGSXIXPSW-UHFFFAOYSA-N
XLogP2.04
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
CID 91126021
tert-butyl 3-ethyl-5-formyl-4-(4-methoxycarbonylphenyl)-1H-pyrrole-2-carboxylate
CID 11164170
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 87678774
tert-butyl 5-formyl-4-(3-methylphenyl)-3-propyl-1H-pyrrole-2-carboxylate
CID 142993530
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-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143506999
4-ethyl-2-formyl-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
CID 90704205
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-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10222194

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid (CID 86609514) is 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid is CCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1C(=O)O.
What is the InChIKey of 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is QJLGHRGSXIXPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-5-7-9(11(16)17)8(6-15)14-10(7)12(18)19-13(2,3)4/h6,14H,5H2,1-4H3,(H,16,17).
What are the key properties of 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 86609514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).