[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C12H18O3 — CID 155418776

IUPAC[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C[C@H]2CC1CC2CO
InChIInChI=1S/C12H18O3/c1-7(2)12(14)15-11-5-8-3-9(11)4-10(8)6-13/h8-11,13H,1,3-6H2,2H3/t8-,9?,10?,11?/m1/s1
InChIKeyMTOJGXKYPDIMPU-XUHYKBHQSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds3

About [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 155418776) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID155418776
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C[C@H]2CC1CC2CO
InChIInChI=1S/C12H18O3/c1-7(2)12(14)15-11-5-8-3-9(11)4-10(8)6-13/h8-11,13H,1,3-6H2,2H3/t8-,9?,10?,11?/m1/s1
InChIKeyMTOJGXKYPDIMPU-XUHYKBHQSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
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

[5-(iodomethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163926721
(5-propyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 58963993
[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[5-[3,3,3-trifluoro-2-iodooxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 170046372
[5-[(ethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 129190181
[5-[(1,1,2,2,2-pentafluoroethylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 87413060
[5-[2-(5-oxooxolan-2-yl)ethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 22709211
[(5R)-5-cyano-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 102070522
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484
[5-[2-[(4-cyclohexyl-5-oxooxolan-3-yl)methoxy]ethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 20731215
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 155418776) is [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C[C@H]2CC1CC2CO.
What is the InChIKey of [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is MTOJGXKYPDIMPU-XUHYKBHQSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)12(14)15-11-5-8-3-9(11)4-10(8)6-13/h8-11,13H,1,3-6H2,2H3/t8-,9?,10?,11?/m1/s1.
What are the key properties of [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155418776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).