(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate

C12H19NO3 — CID 135170522

IUPAC(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(C(C)C)=CC(=O)N1C
InChIInChI=1S/C12H19NO3/c1-5-6-11(15)16-12-9(8(2)3)7-10(14)13(12)4/h7-8,12H,5-6H2,1-4H3
InChIKeyHGUHJWMHSACFLN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds4

About (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate

(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate (PubChem CID 135170522) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate
PubChem CID135170522
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate
SMILESCCCC(=O)OC1C(C(C)C)=CC(=O)N1C
InChIInChI=1S/C12H19NO3/c1-5-6-11(15)16-12-9(8(2)3)7-10(14)13(12)4/h7-8,12H,5-6H2,1-4H3
InChIKeyHGUHJWMHSACFLN-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate?
The IUPAC name of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate (CID 135170522) is (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate.
What is the SMILES notation for (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate?
The canonical SMILES for (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate is CCCC(=O)OC1C(C(C)C)=CC(=O)N1C.
What is the InChIKey of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate?
The InChIKey is HGUHJWMHSACFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-11(15)16-12-9(8(2)3)7-10(14)13(12)4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate?
(1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) butanoate is sourced from PubChem (CID 135170522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).