2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid

C9H14FNO3 — CID 81296795

IUPAC2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid
SMILESCC1CCC(=O)N(C(F)C(=O)O)CC1
InChIInChI=1S/C9H14FNO3/c1-6-2-3-7(12)11(5-4-6)8(10)9(13)14/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyWKMBUOODQLBUSC-UHFFFAOYSA-N
MW203.21 g/mol
LogP1.02
Rot. Bonds2

About 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid

2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid (PubChem CID 81296795) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid
PubChem CID81296795
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Name2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid
SMILESCC1CCC(=O)N(C(F)C(=O)O)CC1
InChIInChI=1S/C9H14FNO3/c1-6-2-3-7(12)11(5-4-6)8(10)9(13)14/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyWKMBUOODQLBUSC-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid (CID 81296795) is 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid is CC1CCC(=O)N(C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid?
The InChIKey is WKMBUOODQLBUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-6-2-3-7(12)11(5-4-6)8(10)9(13)14/h6,8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid?
2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid has a molecular weight of 203.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(5-methyl-2-oxoazepan-1-yl)acetic acid is sourced from PubChem (CID 81296795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).