2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate

C22H26FNO6 — CID 44628548

IUPAC2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate
SMILESCC12OC(=O)C1(C(O)C1CCCCC1)NC(=O)C2CCOC(=O)c1ccccc1F
InChIInChI=1S/C22H26FNO6/c1-21-15(11-12-29-19(27)14-9-5-6-10-16(14)23)18(26)24-22(21,20(28)30-21)17(25)13-7-3-2-4-8-13/h5-6,9-10,13,15,17,25H,2-4,7-8,11-12H2,1H3,(H,24,26)
InChIKeyFXJCBTSPUBXXMM-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.11
Rot. Bonds6

About 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate

2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate (PubChem CID 44628548) has the molecular formula C22H26FNO6 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate
PubChem CID44628548
Molecular FormulaC22H26FNO6
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate
SMILESCC12OC(=O)C1(C(O)C1CCCCC1)NC(=O)C2CCOC(=O)c1ccccc1F
InChIInChI=1S/C22H26FNO6/c1-21-15(11-12-29-19(27)14-9-5-6-10-16(14)23)18(26)24-22(21,20(28)30-21)17(25)13-7-3-2-4-8-13/h5-6,9-10,13,15,17,25H,2-4,7-8,11-12H2,1H3,(H,24,26)
InChIKeyFXJCBTSPUBXXMM-UHFFFAOYSA-N
XLogP2.11
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethoxysulfonyl]benzoic acid
CID 44628396
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 159225247
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
(cyclohexylamino) 2-fluorobenzoate
CID 144857629
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
3-methoxypropyl 2-fluorobenzoate
CID 63297243
[2-(2-fluorobenzoyl)oxycyclohexyl] 2-fluorobenzoate
CID 45155689
tridecyl 2-fluorobenzoate
CID 579690
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105

Frequently Asked Questions

What is the IUPAC name of 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate?
The IUPAC name of 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate (CID 44628548) is 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate.
What is the SMILES notation for 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate?
The canonical SMILES for 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate is CC12OC(=O)C1(C(O)C1CCCCC1)NC(=O)C2CCOC(=O)c1ccccc1F.
What is the InChIKey of 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate?
The InChIKey is FXJCBTSPUBXXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO6/c1-21-15(11-12-29-19(27)14-9-5-6-10-16(14)23)18(26)24-22(21,20(28)30-21)17(25)13-7-3-2-4-8-13/h5-6,9-10,13,15,17,25H,2-4,7-8,11-12H2,1H3,(H,24,26).
What are the key properties of 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate?
2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate has a molecular weight of 419.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 2-fluorobenzoate is sourced from PubChem (CID 44628548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).