4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid

C8H13NO4 — CID 141252249

IUPAC4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(O)C=CC1O
InChIInChI=1S/C8H13NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4,6-7,10-11H,1-2,5H2,(H,12,13)
InChIKeyVHXONKKQPSXXOB-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.64
Rot. Bonds4

About 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid

4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid (PubChem CID 141252249) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid
PubChem CID141252249
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(O)C=CC1O
InChIInChI=1S/C8H13NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4,6-7,10-11H,1-2,5H2,(H,12,13)
InChIKeyVHXONKKQPSXXOB-UHFFFAOYSA-N
XLogP-0.64
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 126489101
3-(2,5-Dihydroxy-2,5-dihydropyrrol-1-yl)propanoic acid
CID 168153516
4-(2,5-Dihydropyrrol-1-yl)butanoic acid
CID 64679977

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid (CID 141252249) is 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid is O=C(O)CCCN1C(O)C=CC1O.
What is the InChIKey of 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid?
The InChIKey is VHXONKKQPSXXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h3-4,6-7,10-11H,1-2,5H2,(H,12,13).
What are the key properties of 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid?
4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)butanoic acid is sourced from PubChem (CID 141252249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).