2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid

C11H18FNO3 — CID 81296602

IUPAC2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid
SMILESCCCC1CCC(=O)N(C(F)C(=O)O)CC1
InChIInChI=1S/C11H18FNO3/c1-2-3-8-4-5-9(14)13(7-6-8)10(12)11(15)16/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyBCVYFQAPVLXRSB-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.80
Rot. Bonds4

About 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid

2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid (PubChem CID 81296602) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid
PubChem CID81296602
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid
SMILESCCCC1CCC(=O)N(C(F)C(=O)O)CC1
InChIInChI=1S/C11H18FNO3/c1-2-3-8-4-5-9(14)13(7-6-8)10(12)11(15)16/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyBCVYFQAPVLXRSB-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic 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 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid (CID 81296602) is 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid is CCCC1CCC(=O)N(C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid?
The InChIKey is BCVYFQAPVLXRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-2-3-8-4-5-9(14)13(7-6-8)10(12)11(15)16/h8,10H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid?
2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid has a molecular weight of 231.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2-oxo-5-propylazepan-1-yl)acetic acid is sourced from PubChem (CID 81296602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).