1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid

C9H12FNO5 — CID 70571385

IUPAC1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid
SMILESO=C(O)C(CF)CC(=O)N1CCC1C(=O)O
InChIInChI=1S/C9H12FNO5/c10-4-5(8(13)14)3-7(12)11-2-1-6(11)9(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyWPYAQUUEOIESTJ-UHFFFAOYSA-N
MW233.19 g/mol
LogP-0.27
Rot. Bonds5

About 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid

1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid (PubChem CID 70571385) has the molecular formula C9H12FNO5 and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid
PubChem CID70571385
Molecular FormulaC9H12FNO5
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid
SMILESO=C(O)C(CF)CC(=O)N1CCC1C(=O)O
InChIInChI=1S/C9H12FNO5/c10-4-5(8(13)14)3-7(12)11-2-1-6(11)9(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyWPYAQUUEOIESTJ-UHFFFAOYSA-N
XLogP-0.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid (CID 70571385) is 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid is O=C(O)C(CF)CC(=O)N1CCC1C(=O)O.
What is the InChIKey of 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid?
The InChIKey is WPYAQUUEOIESTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO5/c10-4-5(8(13)14)3-7(12)11-2-1-6(11)9(15)16/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid?
1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid has a molecular weight of 233.19 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-4-fluorobutanoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 70571385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).