1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid

C11H17N2O4+ — CID 57008964

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid
SMILESC[N+]1(n2c(O)ccc2O)CCCC(C(=O)O)C1
InChIInChI=1S/C11H16N2O4/c1-13(12-9(14)4-5-10(12)15)6-2-3-8(7-13)11(16)17/h4-5,8H,2-3,6-7H2,1H3,(H2-,14,15,16,17)/p+1
InChIKeyUEWGRNBDGZDKLZ-UHFFFAOYSA-O
MW241.27 g/mol
LogP0.46
Rot. Bonds2

About 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid

1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid (PubChem CID 57008964) has the molecular formula C11H17N2O4+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid
PubChem CID57008964
Molecular FormulaC11H17N2O4+
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid
SMILESC[N+]1(n2c(O)ccc2O)CCCC(C(=O)O)C1
InChIInChI=1S/C11H16N2O4/c1-13(12-9(14)4-5-10(12)15)6-2-3-8(7-13)11(16)17/h4-5,8H,2-3,6-7H2,1H3,(H2-,14,15,16,17)/p+1
InChIKeyUEWGRNBDGZDKLZ-UHFFFAOYSA-O
XLogP0.46
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(Bromomethyl)-5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54073359
Tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
CID 54114629
5-(2,5-Dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
3-[(2,5-Dihydroxypyrrol-1-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91595486
3-(2,5-Dihydroxypyrrol-1-yl)piperidine-1,3-dicarboxylic acid
CID 123870263

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid (CID 57008964) is 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid is C[N+]1(n2c(O)ccc2O)CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid?
The InChIKey is UEWGRNBDGZDKLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N2O4/c1-13(12-9(14)4-5-10(12)15)6-2-3-8(7-13)11(16)17/h4-5,8H,2-3,6-7H2,1H3,(H2-,14,15,16,17)/p+1.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid?
1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-1-methylpiperidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 57008964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).