4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

C9H13NO4 — CID 61408780

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCC1CO
InChIInChI=1S/C9H13NO4/c11-6-7-2-1-5-10(7)8(12)3-4-9(13)14/h3-4,7,11H,1-2,5-6H2,(H,13,14)
InChIKeyMYKPRMRIDMAYOG-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.39
Rot. Bonds3

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 61408780) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID61408780
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCC1CO
InChIInChI=1S/C9H13NO4/c11-6-7-2-1-5-10(7)8(12)3-4-9(13)14/h3-4,7,11H,1-2,5-6H2,(H,13,14)
InChIKeyMYKPRMRIDMAYOG-UHFFFAOYSA-N
XLogP-0.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 61408780) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is MYKPRMRIDMAYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-6-7-2-1-5-10(7)8(12)3-4-9(13)14/h3-4,7,11H,1-2,5-6H2,(H,13,14).
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61408780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).