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

C11H17NO4 — CID 135170686

IUPAC(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate
SMILESCOC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C11H17NO4/c1-11(2,3)7-6-8(13)12(4)9(7)16-10(14)15-5/h6,9H,1-5H3
InChIKeyBDCDFERNFZROJU-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.54
Rot. Bonds1

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

(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate (PubChem CID 135170686) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate
PubChem CID135170686
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate
SMILESCOC(=O)OC1C(C(C)(C)C)=CC(=O)N1C
InChIInChI=1S/C11H17NO4/c1-11(2,3)7-6-8(13)12(4)9(7)16-10(14)15-5/h6,9H,1-5H3
InChIKeyBDCDFERNFZROJU-UHFFFAOYSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.54
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) methyl carbonate?
The IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate (CID 135170686) is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate.
What is the SMILES notation for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate?
The canonical SMILES for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate is COC(=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) methyl carbonate?
The InChIKey is BDCDFERNFZROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)7-6-8(13)12(4)9(7)16-10(14)15-5/h6,9H,1-5H3.
What are the key properties of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate?
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) methyl carbonate has a molecular weight of 227.26 g/mol, XLogP of 1.54, 1 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) methyl carbonate is sourced from PubChem (CID 135170686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).