butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H21NO3 — CID 70641710

IUPACbutyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCOC(=O)c1[nH]c(C)c(COC)c1C
InChIInChI=1S/C13H21NO3/c1-5-6-7-17-13(15)12-9(2)11(8-16-4)10(3)14-12/h14H,5-8H2,1-4H3
InChIKeyFYMNOPPJTHOGKG-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.73
Rot. Bonds6

About butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 70641710) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID70641710
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namebutyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCCOC(=O)c1[nH]c(C)c(COC)c1C
InChIInChI=1S/C13H21NO3/c1-5-6-7-17-13(15)12-9(2)11(8-16-4)10(3)14-12/h14H,5-8H2,1-4H3
InChIKeyFYMNOPPJTHOGKG-UHFFFAOYSA-N
XLogP2.73
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-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

2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170883304
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
butyl 5-bromo-3-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 118604455
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate
CID 23726665
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670

Frequently Asked Questions

What is the IUPAC name of butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 70641710) is butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCCOC(=O)c1[nH]c(C)c(COC)c1C.
What is the InChIKey of butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FYMNOPPJTHOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-17-13(15)12-9(2)11(8-16-4)10(3)14-12/h14H,5-8H2,1-4H3.
What are the key properties of butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 70641710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).