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

C16H15NO4 — CID 13487042

IUPAC5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C16H15NO4/c1-21-11-4-2-3-10(9-11)15(18)14-6-5-13-12(16(19)20)7-8-17(13)14/h2-6,9,12H,7-8H2,1H3,(H,19,20)
InChIKeyUEQFRFNJLLGBNM-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.30
Rot. Bonds4

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

5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487042) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487042
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C16H15NO4/c1-21-11-4-2-3-10(9-11)15(18)14-6-5-13-12(16(19)20)7-8-17(13)14/h2-6,9,12H,7-8H2,1H3,(H,19,20)
InChIKeyUEQFRFNJLLGBNM-UHFFFAOYSA-N
XLogP2.30
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487042) is 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is COc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1.
What is the InChIKey of 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is UEQFRFNJLLGBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-21-11-4-2-3-10(9-11)15(18)14-6-5-13-12(16(19)20)7-8-17(13)14/h2-6,9,12H,7-8H2,1H3,(H,19,20).
What are the key properties of 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).