4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate

C11H15O4- — CID 18389358

IUPAC4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H16O4/c12-10(13)3-4-11(14)15-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,13)/p-1/t7-,8+,9+/m0/s1
InChIKeyJSLHQOQJMVNMBF-DJLDLDEBSA-M
MW211.24 g/mol
LogP0.25
Rot. Bonds4

About 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate

4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate (PubChem CID 18389358) has the molecular formula C11H15O4- and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
PubChem CID18389358
Molecular FormulaC11H15O4-
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H16O4/c12-10(13)3-4-11(14)15-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,13)/p-1/t7-,8+,9+/m0/s1
InChIKeyJSLHQOQJMVNMBF-DJLDLDEBSA-M
XLogP0.25
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
bis(2-adamantyl) butanedioate
CID 91715078
2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673
2-bicyclo[2.2.1]heptanyl nitrate
CID 12594107
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
CID 46700884
2-bicyclo[2.2.1]heptanyl 3-(5-methyl-3-oxo-4-phenyl-1,2,4-triazolidin-1-yl)propanoate
CID 22075244

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate?
The IUPAC name of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate (CID 18389358) is 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate.
What is the SMILES notation for 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate?
The canonical SMILES for 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate is O=C([O-])CCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate?
The InChIKey is JSLHQOQJMVNMBF-DJLDLDEBSA-M. The full InChI is InChI=1S/C11H16O4/c12-10(13)3-4-11(14)15-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,13)/p-1/t7-,8+,9+/m0/s1.
What are the key properties of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate?
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate has a molecular weight of 211.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate is sourced from PubChem (CID 18389358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).