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

C16H15NO3S — CID 13487050

IUPAC5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCSc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-21-11-4-2-10(3-5-11)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14/h2-7,12H,8-9H2,1H3,(H,19,20)
InChIKeyQSIURURAAOPCLP-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.01
Rot. Bonds4

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

5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487050) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487050
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCSc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-21-11-4-2-10(3-5-11)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14/h2-7,12H,8-9H2,1H3,(H,19,20)
InChIKeyQSIURURAAOPCLP-UHFFFAOYSA-N
XLogP3.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487050) is 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is CSc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.
What is the InChIKey of 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is QSIURURAAOPCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-21-11-4-2-10(3-5-11)15(18)14-7-6-13-12(16(19)20)8-9-17(13)14/h2-7,12H,8-9H2,1H3,(H,19,20).
What are the key properties of 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).