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

C16H19NO2 — CID 563688

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

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

benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 563688) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID563688
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namebenzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C16H19NO2/c1-4-14-11(2)15(17-12(14)3)16(18)19-10-13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3
InChIKeyHQVVEVXUDZVUAX-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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Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 563688) is benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HQVVEVXUDZVUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-14-11(2)15(17-12(14)3)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 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 4-ethyl-3,5-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 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 563688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).