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

C13H21NO2 — CID 2825670

IUPACtert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H21NO2/c1-7-10-8(2)11(14-9(10)3)12(15)16-13(4,5)6/h14H,7H2,1-6H3
InChIKeyHSJFMXVYQCWHPK-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.15
Rot. Bonds2

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

tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2825670) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2825670
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H21NO2/c1-7-10-8(2)11(14-9(10)3)12(15)16-13(4,5)6/h14H,7H2,1-6H3
InChIKeyHSJFMXVYQCWHPK-UHFFFAOYSA-N
XLogP3.15
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2825670) is tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCc1c(C)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HSJFMXVYQCWHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-7-10-8(2)11(14-9(10)3)12(15)16-13(4,5)6/h14H,7H2,1-6H3.
What are the key properties of tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2825670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).