methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate

C18H17FO5 — CID 68633959

IUPACmethyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1C1OC(=O)C2C3CCC(O3)C12
InChIInChI=1S/C18H17FO5/c1-22-14(20)7-3-9-2-4-10(19)8-11(9)17-15-12-5-6-13(23-12)16(15)18(21)24-17/h2-4,7-8,12-13,15-17H,5-6H2,1H3/b7-3+
InChIKeyQKBRRAPJSZKKKP-XVNBXDOJSA-N
MW332.33 g/mol
LogP2.40
Rot. Bonds3

About methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate (PubChem CID 68633959) has the molecular formula C18H17FO5 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
PubChem CID68633959
Molecular FormulaC18H17FO5
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Namemethyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1C1OC(=O)C2C3CCC(O3)C12
InChIInChI=1S/C18H17FO5/c1-22-14(20)7-3-9-2-4-10(19)8-11(9)17-15-12-5-6-13(23-12)16(15)18(21)24-17/h2-4,7-8,12-13,15-17H,5-6H2,1H3/b7-3+
InChIKeyQKBRRAPJSZKKKP-XVNBXDOJSA-N
XLogP2.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-fluoro-2-[(1S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
CID 87169523
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
methyl (E)-3-[4-fluoro-2-[[3-[[3-hydroxy-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]prop-2-enoate
CID 89306492
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid
CID 123946646
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate (CID 68633959) is methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(F)cc1C1OC(=O)C2C3CCC(O3)C12.
What is the InChIKey of methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate?
The InChIKey is QKBRRAPJSZKKKP-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H17FO5/c1-22-14(20)7-3-9-2-4-10(19)8-11(9)17-15-12-5-6-13(23-12)16(15)18(21)24-17/h2-4,7-8,12-13,15-17H,5-6H2,1H3/b7-3+.
What are the key properties of methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate has a molecular weight of 332.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 68633959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).