benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate

C16H19NO2 — CID 2738239

IUPACbenzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C
InChIInChI=1S/C16H19NO2/c1-4-14-11(2)12(3)17-15(14)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKeyOYOYLYHDRHUYES-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.55
Rot. Bonds4

About benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2738239) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2738239
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namebenzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C
InChIInChI=1S/C16H19NO2/c1-4-14-11(2)12(3)17-15(14)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKeyOYOYLYHDRHUYES-UHFFFAOYSA-N
XLogP3.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
Ethyl indole-2-carboxylate
CID 73125
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
Methyl 1H-indole-2-carboxylate
CID 70992

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2738239) is benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate is CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C.
What is the InChIKey of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OYOYLYHDRHUYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-14-11(2)12(3)17-15(14)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3.
What are the key properties of benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2738239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).