6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C16H20N2O4 — CID 119136529

IUPAC6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)n(C)c1
InChIInChI=1S/C16H20N2O4/c1-10(19)11-7-13(17(2)9-11)14(20)18-5-3-16(4-6-18)8-12(16)15(21)22/h7,9,12H,3-6,8H2,1-2H3,(H,21,22)
InChIKeySMBYGELCTWKAAW-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.55
Rot. Bonds3

About 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119136529) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119136529
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)n(C)c1
InChIInChI=1S/C16H20N2O4/c1-10(19)11-7-13(17(2)9-11)14(20)18-5-3-16(4-6-18)8-12(16)15(21)22/h7,9,12H,3-6,8H2,1-2H3,(H,21,22)
InChIKeySMBYGELCTWKAAW-UHFFFAOYSA-N
XLogP1.55
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119136529) is 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CC(=O)c1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)n(C)c1.
What is the InChIKey of 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is SMBYGELCTWKAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(19)11-7-13(17(2)9-11)14(20)18-5-3-16(4-6-18)8-12(16)15(21)22/h7,9,12H,3-6,8H2,1-2H3,(H,21,22).
What are the key properties of 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-1-methylpyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119136529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).