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

C16H15NO3 — CID 13487033

IUPAC5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C16H15NO3/c1-10-3-2-4-11(9-10)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)
InChIKeyLFWWQGPJDNWIGF-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.60
Rot. Bonds3

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

5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487033) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487033
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C16H15NO3/c1-10-3-2-4-11(9-10)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)
InChIKeyLFWWQGPJDNWIGF-UHFFFAOYSA-N
XLogP2.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487033) is 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is Cc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1.
What is the InChIKey of 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is LFWWQGPJDNWIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-3-2-4-11(9-10)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-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).