1-(2-fluoroacetyl)azepane-2-carboxylic acid

C9H14FNO3 — CID 59907361

IUPAC1-(2-fluoroacetyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CF
InChIInChI=1S/C9H14FNO3/c10-6-8(12)11-5-3-1-2-4-7(11)9(13)14/h7H,1-6H2,(H,13,14)
InChIKeyARUYCDZUVMPWLD-UHFFFAOYSA-N
MW203.21 g/mol
LogP0.81
Rot. Bonds2

About 1-(2-fluoroacetyl)azepane-2-carboxylic acid

1-(2-fluoroacetyl)azepane-2-carboxylic acid (PubChem CID 59907361) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is 1-(2-fluoroacetyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroacetyl)azepane-2-carboxylic acid
PubChem CID59907361
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Name1-(2-fluoroacetyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)CF
InChIInChI=1S/C9H14FNO3/c10-6-8(12)11-5-3-1-2-4-7(11)9(13)14/h7H,1-6H2,(H,13,14)
InChIKeyARUYCDZUVMPWLD-UHFFFAOYSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-fluoroacetyl)azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroacetyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-fluoroacetyl)azepane-2-carboxylic acid (CID 59907361) is 1-(2-fluoroacetyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroacetyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-fluoroacetyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)CF.
What is the InChIKey of 1-(2-fluoroacetyl)azepane-2-carboxylic acid?
The InChIKey is ARUYCDZUVMPWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3/c10-6-8(12)11-5-3-1-2-4-7(11)9(13)14/h7H,1-6H2,(H,13,14).
What are the key properties of 1-(2-fluoroacetyl)azepane-2-carboxylic acid?
1-(2-fluoroacetyl)azepane-2-carboxylic acid has a molecular weight of 203.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroacetyl)azepane-2-carboxylic acid is sourced from PubChem (CID 59907361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).