butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

C10H15NO4 — CID 102069551

IUPACbutyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCOC(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C10H15NO4/c1-3-4-5-15-10(14)7-6-11(2)9(13)8(7)12/h12H,3-6H2,1-2H3
InChIKeyHDUQAWZFSQRHMH-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.61
Rot. Bonds4

About butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 102069551) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID102069551
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namebutyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCOC(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C10H15NO4/c1-3-4-5-15-10(14)7-6-11(2)9(13)8(7)12/h12H,3-6H2,1-2H3
InChIKeyHDUQAWZFSQRHMH-UHFFFAOYSA-N
XLogP0.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
4-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 54690070
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 142708630
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
butyl (5Z)-4-butyl-2-hydroxy-5-(trimethylsilylmethylidene)cyclohexene-1-carboxylate
CID 54705465
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
butyl 2-(carbamoylamino)cyclopentene-1-carboxylate
CID 14205168

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (CID 102069551) is butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is CCCCOC(=O)C1=C(O)C(=O)N(C)C1.
What is the InChIKey of butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HDUQAWZFSQRHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-5-15-10(14)7-6-11(2)9(13)8(7)12/h12H,3-6H2,1-2H3.
What are the key properties of butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 102069551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).