(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate

C12H19NO4 — CID 135170581

IUPAC(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate
SMILESCCOC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C12H19NO4/c1-6-16-11(15)17-10-8(12(2,3)4)7-9(14)13(10)5/h7,10H,6H2,1-5H3
InChIKeyGQYIUONXYLHDFC-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.93
Rot. Bonds2

About (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate

(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate (PubChem CID 135170581) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate
PubChem CID135170581
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate
SMILESCCOC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C12H19NO4/c1-6-16-11(15)17-10-8(12(2,3)4)7-9(14)13(10)5/h7,10H,6H2,1-5H3
InChIKeyGQYIUONXYLHDFC-UHFFFAOYSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate?
The IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate (CID 135170581) is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate.
What is the SMILES notation for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate?
The canonical SMILES for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate is CCOC(=O)OC1C(C(C)(C)C)=CC(=O)N1C.
What is the InChIKey of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate?
The InChIKey is GQYIUONXYLHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6-16-11(15)17-10-8(12(2,3)4)7-9(14)13(10)5/h7,10H,6H2,1-5H3.
What are the key properties of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate?
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate has a molecular weight of 241.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) ethyl carbonate is sourced from PubChem (CID 135170581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).