2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid

C13H17NO6 — CID 44718715

IUPAC2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
SMILESCCOC(=O)c1c(C)[nH]c(C)c1CC(C(=O)O)C(=O)O
InChIInChI=1S/C13H17NO6/c1-4-20-13(19)10-7(3)14-6(2)8(10)5-9(11(15)16)12(17)18/h9,14H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZQBPTLBCFODXOW-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.14
Rot. Bonds6

About 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid

2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid (PubChem CID 44718715) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
PubChem CID44718715
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
SMILESCCOC(=O)c1c(C)[nH]c(C)c1CC(C(=O)O)C(=O)O
InChIInChI=1S/C13H17NO6/c1-4-20-13(19)10-7(3)14-6(2)8(10)5-9(11(15)16)12(17)18/h9,14H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZQBPTLBCFODXOW-UHFFFAOYSA-N
XLogP1.14
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
CID 54569391
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
methyl 4-(2-aminoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 55254534
ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170883304
ethyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate;molecular hydrogen
CID 144616781
1-[2,5-dimethyl-4-(2-methylpropyl)-1H-pyrrol-3-yl]ethanone
CID 130006164

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid (CID 44718715) is 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid is CCOC(=O)c1c(C)[nH]c(C)c1CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid?
The InChIKey is ZQBPTLBCFODXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-4-20-13(19)10-7(3)14-6(2)8(10)5-9(11(15)16)12(17)18/h9,14H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid?
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid has a molecular weight of 283.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid is sourced from PubChem (CID 44718715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).