2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate

C22H27FO4 — CID 118457500

IUPAC2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC1C2CC(CC(=O)OCCOC(=O)/C=C/c3ccc(F)cc3)[C@H](C2)C1C
InChIInChI=1S/C22H27FO4/c1-14-15(2)20-12-17(14)11-18(20)13-22(25)27-10-9-26-21(24)8-5-16-3-6-19(23)7-4-16/h3-8,14-15,17-18,20H,9-13H2,1-2H3/b8-5+/t14?,15?,17?,18?,20-/m1/s1
InChIKeyVLHBRZVGJBFMOX-DPYAGKCBSA-N
MW374.45 g/mol
LogP4.24
Rot. Bonds7

About 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate

2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 118457500) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID118457500
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC1C2CC(CC(=O)OCCOC(=O)/C=C/c3ccc(F)cc3)[C@H](C2)C1C
InChIInChI=1S/C22H27FO4/c1-14-15(2)20-12-17(14)11-18(20)13-22(25)27-10-9-26-21(24)8-5-16-3-6-19(23)7-4-16/h3-8,14-15,17-18,20H,9-13H2,1-2H3/b8-5+/t14?,15?,17?,18?,20-/m1/s1
InChIKeyVLHBRZVGJBFMOX-DPYAGKCBSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59583279
cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232790
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2381526
trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
CID 23459285
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2468066
(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816541
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333956
2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70289071
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 118457500) is 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate is CC1C2CC(CC(=O)OCCOC(=O)/C=C/c3ccc(F)cc3)[C@H](C2)C1C.
What is the InChIKey of 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VLHBRZVGJBFMOX-DPYAGKCBSA-N. The full InChI is InChI=1S/C22H27FO4/c1-14-15(2)20-12-17(14)11-18(20)13-22(25)27-10-9-26-21(24)8-5-16-3-6-19(23)7-4-16/h3-8,14-15,17-18,20H,9-13H2,1-2H3/b8-5+/t14?,15?,17?,18?,20-/m1/s1.
What are the key properties of 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate?
2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 374.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]acetyl]oxyethyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 118457500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).