7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

C14H18FNO4 — CID 126840547

IUPAC7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
SMILESO=C(C1CC=CCC1)N1CC2(COC2)C(F)(C(=O)O)C1
InChIInChI=1S/C14H18FNO4/c15-14(12(18)19)7-16(6-13(14)8-20-9-13)11(17)10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,18,19)
InChIKeyPQZCEGAELWDALF-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.99
Rot. Bonds2

About 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (PubChem CID 126840547) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
PubChem CID126840547
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid
SMILESO=C(C1CC=CCC1)N1CC2(COC2)C(F)(C(=O)O)C1
InChIInChI=1S/C14H18FNO4/c15-14(12(18)19)7-16(6-13(14)8-20-9-13)11(17)10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,18,19)
InChIKeyPQZCEGAELWDALF-UHFFFAOYSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid (CID 126840547) is 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is O=C(C1CC=CCC1)N1CC2(COC2)C(F)(C(=O)O)C1.
What is the InChIKey of 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is PQZCEGAELWDALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c15-14(12(18)19)7-16(6-13(14)8-20-9-13)11(17)10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,18,19).
What are the key properties of 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid?
7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohex-3-ene-1-carbonyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 126840547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).