(3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate

C11H18N2O3 — CID 706798

IUPAC(3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate
SMILESCC(=O)ON1C(C)(C)C=C(C(N)=O)C1(C)C
InChIInChI=1S/C11H18N2O3/c1-7(14)16-13-10(2,3)6-8(9(12)15)11(13,4)5/h6H,1-5H3,(H2,12,15)
InChIKeyACZCARATKSZDST-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.75
Rot. Bonds2

About (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate

(3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate (PubChem CID 706798) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate.

Molecular Properties

Compound Name(3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate
PubChem CID706798
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate
SMILESCC(=O)ON1C(C)(C)C=C(C(N)=O)C1(C)C
InChIInChI=1S/C11H18N2O3/c1-7(14)16-13-10(2,3)6-8(9(12)15)11(13,4)5/h6H,1-5H3,(H2,12,15)
InChIKeyACZCARATKSZDST-UHFFFAOYSA-N
XLogP0.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate?
The IUPAC name of (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate (CID 706798) is (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate.
What is the SMILES notation for (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate?
The canonical SMILES for (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate is CC(=O)ON1C(C)(C)C=C(C(N)=O)C1(C)C.
What is the InChIKey of (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate?
The InChIKey is ACZCARATKSZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(14)16-13-10(2,3)6-8(9(12)15)11(13,4)5/h6H,1-5H3,(H2,12,15).
What are the key properties of (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate?
(3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate has a molecular weight of 226.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2,2,5,5-tetramethylpyrrol-1-yl) acetate is sourced from PubChem (CID 706798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).