1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C14H18N2O4 — CID 63146174

IUPAC1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)c1cc(C(=O)N2CCC(C)(C(=O)O)C2)n(C)c1
InChIInChI=1S/C14H18N2O4/c1-9(17)10-6-11(15(3)7-10)12(18)16-5-4-14(2,8-16)13(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyCMNYVVZOGPUBNZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.16
Rot. Bonds3

About 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146174) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146174
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)c1cc(C(=O)N2CCC(C)(C(=O)O)C2)n(C)c1
InChIInChI=1S/C14H18N2O4/c1-9(17)10-6-11(15(3)7-10)12(18)16-5-4-14(2,8-16)13(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyCMNYVVZOGPUBNZ-UHFFFAOYSA-N
XLogP1.16
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146174) is 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC(=O)c1cc(C(=O)N2CCC(C)(C(=O)O)C2)n(C)c1.
What is the InChIKey of 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CMNYVVZOGPUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)10-6-11(15(3)7-10)12(18)16-5-4-14(2,8-16)13(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).