5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid

C8H12FNO3 — CID 89264050

IUPAC5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid
SMILESCC1(F)CCC(=O)N(C(=O)O)CC1
InChIInChI=1S/C8H12FNO3/c1-8(9)3-2-6(11)10(5-4-8)7(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyXDVRGRWGVAZUCO-UHFFFAOYSA-N
MW189.19 g/mol
LogP1.41
Rot. Bonds

About 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid

5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid (PubChem CID 89264050) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid
PubChem CID89264050
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid
SMILESCC1(F)CCC(=O)N(C(=O)O)CC1
InChIInChI=1S/C8H12FNO3/c1-8(9)3-2-6(11)10(5-4-8)7(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyXDVRGRWGVAZUCO-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid?
The IUPAC name of 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid (CID 89264050) is 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid?
The canonical SMILES for 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid is CC1(F)CCC(=O)N(C(=O)O)CC1.
What is the InChIKey of 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid?
The InChIKey is XDVRGRWGVAZUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-8(9)3-2-6(11)10(5-4-8)7(12)13/h2-5H2,1H3,(H,12,13).
What are the key properties of 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid?
5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid has a molecular weight of 189.19 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methyl-2-oxoazepane-1-carboxylic acid is sourced from PubChem (CID 89264050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).