1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid

C12H19NO5 — CID 22324573

IUPAC1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)N(C(C)=O)CCC1(C)C
InChIInChI=1S/C12H19NO5/c1-5-18-10(17)12(9(15)16)11(3,4)6-7-13(12)8(2)14/h5-7H2,1-4H3,(H,15,16)
InChIKeyHTCLOVSGBJLUMG-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds3

About 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid

1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 22324573) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
PubChem CID22324573
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)N(C(C)=O)CCC1(C)C
InChIInChI=1S/C12H19NO5/c1-5-18-10(17)12(9(15)16)11(3,4)6-7-13(12)8(2)14/h5-7H2,1-4H3,(H,15,16)
InChIKeyHTCLOVSGBJLUMG-UHFFFAOYSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid (CID 22324573) is 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid is CCOC(=O)C1(C(=O)O)N(C(C)=O)CCC1(C)C.
What is the InChIKey of 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is HTCLOVSGBJLUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-18-10(17)12(9(15)16)11(3,4)6-7-13(12)8(2)14/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22324573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).