5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C17H17NO4 — CID 13487043

IUPAC5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C17H17NO4/c1-2-22-12-5-3-4-11(10-12)16(19)15-7-6-14-13(17(20)21)8-9-18(14)15/h3-7,10,13H,2,8-9H2,1H3,(H,20,21)
InChIKeyVJLIYMURHXDXEM-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.69
Rot. Bonds5

About 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487043) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487043
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C17H17NO4/c1-2-22-12-5-3-4-11(10-12)16(19)15-7-6-14-13(17(20)21)8-9-18(14)15/h3-7,10,13H,2,8-9H2,1H3,(H,20,21)
InChIKeyVJLIYMURHXDXEM-UHFFFAOYSA-N
XLogP2.69
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487043) is 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is CCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1.
What is the InChIKey of 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is VJLIYMURHXDXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-22-12-5-3-4-11(10-12)16(19)15-7-6-14-13(17(20)21)8-9-18(14)15/h3-7,10,13H,2,8-9H2,1H3,(H,20,21).
What are the key properties of 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).