5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C17H13NO3 — CID 13487063

IUPAC5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESC#Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C17H13NO3/c1-2-11-3-5-12(6-4-11)16(19)15-8-7-14-13(17(20)21)9-10-18(14)15/h1,3-8,13H,9-10H2,(H,20,21)
InChIKeyFJQDMLDCGWFNJE-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.27
Rot. Bonds3

About 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487063) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487063
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESC#Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C17H13NO3/c1-2-11-3-5-12(6-4-11)16(19)15-8-7-14-13(17(20)21)9-10-18(14)15/h1,3-8,13H,9-10H2,(H,20,21)
InChIKeyFJQDMLDCGWFNJE-UHFFFAOYSA-N
XLogP2.27
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487063) is 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is C#Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.
What is the InChIKey of 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is FJQDMLDCGWFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-2-11-3-5-12(6-4-11)16(19)15-8-7-14-13(17(20)21)9-10-18(14)15/h1,3-8,13H,9-10H2,(H,20,21).
What are the key properties of 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).