methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

C12H17NO3 — CID 71049848

IUPACmethyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(C(C)=O)c1C
InChIInChI=1S/C12H17NO3/c1-7-10(5-6-11(15)16-4)8(2)13-12(7)9(3)14/h13H,5-6H2,1-4H3
InChIKeyRYRWNJRNLSDYKA-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.94
Rot. Bonds4

About methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate (PubChem CID 71049848) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
PubChem CID71049848
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(C(C)=O)c1C
InChIInChI=1S/C12H17NO3/c1-7-10(5-6-11(15)16-4)8(2)13-12(7)9(3)14/h13H,5-6H2,1-4H3
InChIKeyRYRWNJRNLSDYKA-UHFFFAOYSA-N
XLogP1.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate (CID 71049848) is methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate is COC(=O)CCc1c(C)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
The InChIKey is RYRWNJRNLSDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-10(5-6-11(15)16-4)8(2)13-12(7)9(3)14/h13H,5-6H2,1-4H3.
What are the key properties of methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate is sourced from PubChem (CID 71049848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).