ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate

C13H15NO3 — CID 105421966

IUPACethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(C)o1
InChIInChI=1S/C13H15NO3/c1-3-16-13(15)12-5-4-8-14(12)9-11-7-6-10(2)17-11/h4-8H,3,9H2,1-2H3
InChIKeyXVUPECGDCUKMTL-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.61
Rot. Bonds4

About ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate

ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate (PubChem CID 105421966) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
PubChem CID105421966
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(C)o1
InChIInChI=1S/C13H15NO3/c1-3-16-13(15)12-5-4-8-14(12)9-11-7-6-10(2)17-11/h4-8H,3,9H2,1-2H3
InChIKeyXVUPECGDCUKMTL-UHFFFAOYSA-N
XLogP2.61
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 105422133
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrrole-2-carboxylate
CID 107044007
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
ethyl 1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105422066
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate (CID 105421966) is ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(C)o1.
What is the InChIKey of ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate?
The InChIKey is XVUPECGDCUKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-16-13(15)12-5-4-8-14(12)9-11-7-6-10(2)17-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105421966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).