3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid

C13H15FN2O3 — CID 107323009

IUPAC3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(F)ccc1C(=O)N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H15FN2O3/c1-8-6-9(14)2-3-10(8)11(17)16-5-4-13(15,7-16)12(18)19/h2-3,6H,4-5,7,15H2,1H3,(H,18,19)
InChIKeyJKPZKVGZNGKISD-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.76
Rot. Bonds2

About 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323009) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323009
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(F)ccc1C(=O)N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C13H15FN2O3/c1-8-6-9(14)2-3-10(8)11(17)16-5-4-13(15,7-16)12(18)19/h2-3,6H,4-5,7,15H2,1H3,(H,18,19)
InChIKeyJKPZKVGZNGKISD-UHFFFAOYSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid (CID 107323009) is 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1cc(F)ccc1C(=O)N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JKPZKVGZNGKISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8-6-9(14)2-3-10(8)11(17)16-5-4-13(15,7-16)12(18)19/h2-3,6H,4-5,7,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).