butyl 2,5-dihydroxypyrrole-1-carboxylate

C9H13NO4 — CID 54247356

IUPACbutyl 2,5-dihydroxypyrrole-1-carboxylate
SMILESCCCCOC(=O)n1c(O)ccc1O
InChIInChI=1S/C9H13NO4/c1-2-3-6-14-9(13)10-7(11)4-5-8(10)12/h4-5,11-12H,2-3,6H2,1H3
InChIKeyQUEZCIVLKIWYDW-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.68
Rot. Bonds3

About butyl 2,5-dihydroxypyrrole-1-carboxylate

butyl 2,5-dihydroxypyrrole-1-carboxylate (PubChem CID 54247356) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is butyl 2,5-dihydroxypyrrole-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,5-dihydroxypyrrole-1-carboxylate
PubChem CID54247356
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namebutyl 2,5-dihydroxypyrrole-1-carboxylate
SMILESCCCCOC(=O)n1c(O)ccc1O
InChIInChI=1S/C9H13NO4/c1-2-3-6-14-9(13)10-7(11)4-5-8(10)12/h4-5,11-12H,2-3,6H2,1H3
InChIKeyQUEZCIVLKIWYDW-UHFFFAOYSA-N
XLogP1.68
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2,5-dihydroxypyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
1-Iodopyrrole-2,5-diol
CID 53748320
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
1-Pentylpyrrole-2,5-diol
CID 54382624

Frequently Asked Questions

What is the IUPAC name of butyl 2,5-dihydroxypyrrole-1-carboxylate?
The IUPAC name of butyl 2,5-dihydroxypyrrole-1-carboxylate (CID 54247356) is butyl 2,5-dihydroxypyrrole-1-carboxylate.
What is the SMILES notation for butyl 2,5-dihydroxypyrrole-1-carboxylate?
The canonical SMILES for butyl 2,5-dihydroxypyrrole-1-carboxylate is CCCCOC(=O)n1c(O)ccc1O.
What is the InChIKey of butyl 2,5-dihydroxypyrrole-1-carboxylate?
The InChIKey is QUEZCIVLKIWYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-3-6-14-9(13)10-7(11)4-5-8(10)12/h4-5,11-12H,2-3,6H2,1H3.
What are the key properties of butyl 2,5-dihydroxypyrrole-1-carboxylate?
butyl 2,5-dihydroxypyrrole-1-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-dihydroxypyrrole-1-carboxylate is sourced from PubChem (CID 54247356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).