2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C16H18FNO5 — CID 120975222

IUPAC2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C16H18FNO5/c17-11-5-9(14-10(6-11)7-22-8-23-14)3-4-18-15(19)12-1-2-13(12)16(20)21/h5-6,12-13H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyZHOXIAFOVDPRKE-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.46
Rot. Bonds5

About 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid

2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975222) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975222
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C16H18FNO5/c17-11-5-9(14-10(6-11)7-22-8-23-14)3-4-18-15(19)12-1-2-13(12)16(20)21/h5-6,12-13H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyZHOXIAFOVDPRKE-UHFFFAOYSA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120975222) is 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZHOXIAFOVDPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c17-11-5-9(14-10(6-11)7-22-8-23-14)3-4-18-15(19)12-1-2-13(12)16(20)21/h5-6,12-13H,1-4,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).