1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid

C13H22NO7P — CID 23162887

IUPAC1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCCOC(=O)N1CC=C(C(CC)(CC)P(=O)(O)O)C1C(=O)O
InChIInChI=1S/C13H22NO7P/c1-4-13(5-2,22(18,19)20)9-7-8-14(10(9)11(15)16)12(17)21-6-3/h7,10H,4-6,8H2,1-3H3,(H,15,16)(H2,18,19,20)
InChIKeyZTUQYBJKBHQMLT-UHFFFAOYSA-N
MW335.29 g/mol
LogP1.57
Rot. Bonds6

About 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid

1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 23162887) has the molecular formula C13H22NO7P and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID23162887
Molecular FormulaC13H22NO7P
Molecular Weight335.29 g/mol
Exact Mass335.11
IUPAC Name1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCCOC(=O)N1CC=C(C(CC)(CC)P(=O)(O)O)C1C(=O)O
InChIInChI=1S/C13H22NO7P/c1-4-13(5-2,22(18,19)20)9-7-8-14(10(9)11(15)16)12(17)21-6-3/h7,10H,4-6,8H2,1-3H3,(H,15,16)(H2,18,19,20)
InChIKeyZTUQYBJKBHQMLT-UHFFFAOYSA-N
XLogP1.57
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid (CID 23162887) is 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid is CCOC(=O)N1CC=C(C(CC)(CC)P(=O)(O)O)C1C(=O)O.
What is the InChIKey of 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is ZTUQYBJKBHQMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO7P/c1-4-13(5-2,22(18,19)20)9-7-8-14(10(9)11(15)16)12(17)21-6-3/h7,10H,4-6,8H2,1-3H3,(H,15,16)(H2,18,19,20).
What are the key properties of 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid?
1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 335.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-3-(3-phosphonopentan-3-yl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 23162887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).