[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate

C12H17FO3 — CID 155346681

IUPAC[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC2C[C@@H]1C(O)(F)C2
InChIInChI=1S/C12H17FO3/c1-7(2)11(14)16-6-9-3-8-4-10(9)12(13,15)5-8/h8-10,15H,1,3-6H2,2H3/t8?,9?,10-,12?/m0/s1
InChIKeyHEULSQSFXHVFFJ-YZHSWQFHSA-N
MW228.26 g/mol
LogP1.81
Rot. Bonds3

About [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate

[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate (PubChem CID 155346681) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
PubChem CID155346681
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC2C[C@@H]1C(O)(F)C2
InChIInChI=1S/C12H17FO3/c1-7(2)11(14)16-6-9-3-8-4-10(9)12(13,15)5-8/h8-10,15H,1,3-6H2,2H3/t8?,9?,10-,12?/m0/s1
InChIKeyHEULSQSFXHVFFJ-YZHSWQFHSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
(5,5-dimethyloxolan-3-yl)methyl 2-methylprop-2-enoate
CID 163450308
(3-ethyl-2,4-dihydroxy-3-methylcyclopentyl)methyl 2-methylprop-2-enoate
CID 156697179
[3-fluoro-3-(fluoromethyl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141277181
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
2-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 70671066
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate (CID 155346681) is [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CC2C[C@@H]1C(O)(F)C2.
What is the InChIKey of [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate?
The InChIKey is HEULSQSFXHVFFJ-YZHSWQFHSA-N. The full InChI is InChI=1S/C12H17FO3/c1-7(2)11(14)16-6-9-3-8-4-10(9)12(13,15)5-8/h8-10,15H,1,3-6H2,2H3/t8?,9?,10-,12?/m0/s1.
What are the key properties of [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate?
[(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate has a molecular weight of 228.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-fluoro-6-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 155346681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).