benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

C15H17NO2 — CID 5077830

IUPACbenzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C15H17NO2/c1-10-11(2)14(16-12(10)3)15(17)18-9-13-7-5-4-6-8-13/h4-8,16H,9H2,1-3H3
InChIKeyHCNZAGJJEVQXNV-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.30
Rot. Bonds3

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

benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5077830) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
PubChem CID5077830
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C15H17NO2/c1-10-11(2)14(16-12(10)3)15(17)18-9-13-7-5-4-6-8-13/h4-8,16H,9H2,1-3H3
InChIKeyHCNZAGJJEVQXNV-UHFFFAOYSA-N
XLogP3.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate (CID 5077830) is benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C.
What is the InChIKey of benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HCNZAGJJEVQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-11(2)14(16-12(10)3)15(17)18-9-13-7-5-4-6-8-13/h4-8,16H,9H2,1-3H3.
What are the key properties of benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5077830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).