1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H18FNO4 — CID 24965486

IUPAC1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC12OC(=O)C1(C(=O)C1C=CCCC1)NC(=O)C2CCF
InChIInChI=1S/C15H18FNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)
InChIKeyIDOPLAOSLIJAAK-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.07
Rot. Bonds4

About 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 24965486) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID24965486
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC12OC(=O)C1(C(=O)C1C=CCCC1)NC(=O)C2CCF
InChIInChI=1S/C15H18FNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)
InChIKeyIDOPLAOSLIJAAK-UHFFFAOYSA-N
XLogP1.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Salinosporamide B
CID 11173518
Cinnabaramide A
CID 9862556
Cinnabaramide C
CID 9973253
Fluorosalinosporamide
CID 24882226
Salinosporamide E
CID 11346897
Salinosporamide J
CID 16109824
Salinosporamide D
CID 16118709
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11461099
Salinosporamide G
CID 16118710
Salinosporamide H
CID 22833281
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 22833283
Salinosporamide K
CID 88266613

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 24965486) is 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC12OC(=O)C1(C(=O)C1C=CCCC1)NC(=O)C2CCF.
What is the InChIKey of 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is IDOPLAOSLIJAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19).
What are the key properties of 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 295.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-2-ene-1-carbonyl)-4-(2-fluoroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 24965486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).