3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid

C6H9NO3 — CID 18462952

IUPAC3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(O)N1CC=C(CO)C1
InChIInChI=1S/C6H9NO3/c8-4-5-1-2-7(3-5)6(9)10/h1,8H,2-4H2,(H,9,10)
InChIKeyAUICWCWKEKGFJO-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.10
Rot. Bonds1

About 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid

3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 18462952) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID18462952
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(O)N1CC=C(CO)C1
InChIInChI=1S/C6H9NO3/c8-4-5-1-2-7(3-5)6(9)10/h1,8H,2-4H2,(H,9,10)
InChIKeyAUICWCWKEKGFJO-UHFFFAOYSA-N
XLogP-0.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 15136239
[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid
CID 90034633
Actinium;tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 145831983
2-(Hydroxymethyl)prop-2-enyl-methylcarbamic acid
CID 146625474
5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 161310018
(4-Hydroxy-3-methylbut-2-enyl)-methylcarbamic acid
CID 173534061
(4-Hydroxy-2-methylbut-2-enyl)-methylcarbamic acid
CID 173534062
Ethyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 14667722

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 18462952) is 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid is O=C(O)N1CC=C(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is AUICWCWKEKGFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c8-4-5-1-2-7(3-5)6(9)10/h1,8H,2-4H2,(H,9,10).
What are the key properties of 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid?
3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 18462952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).