2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate

C10H13NO5 — CID 54243762

IUPAC2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCn1c(O)ccc1O
InChIInChI=1S/C10H13NO5/c1-7(12)6-10(15)16-5-4-11-8(13)2-3-9(11)14/h2-3,13-14H,4-6H2,1H3
InChIKeyQRUVUQPSNBOUSV-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.42
Rot. Bonds5

About 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate

2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate (PubChem CID 54243762) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate
PubChem CID54243762
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCn1c(O)ccc1O
InChIInChI=1S/C10H13NO5/c1-7(12)6-10(15)16-5-4-11-8(13)2-3-9(11)14/h2-3,13-14H,4-6H2,1H3
InChIKeyQRUVUQPSNBOUSV-UHFFFAOYSA-N
XLogP0.42
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215
2-[2-(2,5-Dihydroxypyrrol-1-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 53913406
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
1-(1-Methoxyethyl)pyrrole-2,5-diol
CID 53687252
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-hydroxypropanoic acid
CID 53729060
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779
4-(2,5-Dihydroxypyrrol-1-yl)butanoic acid
CID 53867299
Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate (CID 54243762) is 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCn1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate?
The InChIKey is QRUVUQPSNBOUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-7(12)6-10(15)16-5-4-11-8(13)2-3-9(11)14/h2-3,13-14H,4-6H2,1H3.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate?
2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate has a molecular weight of 227.22 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate is sourced from PubChem (CID 54243762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).