4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid

C10H14FNO5 — CID 67232445

IUPAC4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid
SMILESCCOC(=O)C1(F)CCN(C(=O)O)CCC1=O
InChIInChI=1S/C10H14FNO5/c1-2-17-8(14)10(11)4-6-12(9(15)16)5-3-7(10)13/h2-6H2,1H3,(H,15,16)
InChIKeyNGHMDZDUWRGMGR-UHFFFAOYSA-N
MW247.22 g/mol
LogP0.60
Rot. Bonds2

About 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid

4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid (PubChem CID 67232445) has the molecular formula C10H14FNO5 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid
PubChem CID67232445
Molecular FormulaC10H14FNO5
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid
SMILESCCOC(=O)C1(F)CCN(C(=O)O)CCC1=O
InChIInChI=1S/C10H14FNO5/c1-2-17-8(14)10(11)4-6-12(9(15)16)5-3-7(10)13/h2-6H2,1H3,(H,15,16)
InChIKeyNGHMDZDUWRGMGR-UHFFFAOYSA-N
XLogP0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid (CID 67232445) is 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid is CCOC(=O)C1(F)CCN(C(=O)O)CCC1=O.
What is the InChIKey of 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid?
The InChIKey is NGHMDZDUWRGMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO5/c1-2-17-8(14)10(11)4-6-12(9(15)16)5-3-7(10)13/h2-6H2,1H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid?
4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid has a molecular weight of 247.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid is sourced from PubChem (CID 67232445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).