methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate

C11H17NO2 — CID 139497481

IUPACmethyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate
SMILESCOC(=O)Cc1c[nH]c(C(C)(C)C)c1
InChIInChI=1S/C11H17NO2/c1-11(2,3)9-5-8(7-12-9)6-10(13)14-4/h5,7,12H,6H2,1-4H3
InChIKeyOMOPQZMEXASZNP-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate

methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate (PubChem CID 139497481) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate
PubChem CID139497481
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate
SMILESCOC(=O)Cc1c[nH]c(C(C)(C)C)c1
InChIInChI=1S/C11H17NO2/c1-11(2,3)9-5-8(7-12-9)6-10(13)14-4/h5,7,12H,6H2,1-4H3
InChIKeyOMOPQZMEXASZNP-UHFFFAOYSA-N
XLogP2.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate?
The IUPAC name of methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate (CID 139497481) is methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate is COC(=O)Cc1c[nH]c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate?
The InChIKey is OMOPQZMEXASZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)9-5-8(7-12-9)6-10(13)14-4/h5,7,12H,6H2,1-4H3.
What are the key properties of methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate?
methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate has a molecular weight of 195.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate is sourced from PubChem (CID 139497481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).