[(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

C12H19NO4 — CID 67940155

IUPAC[(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C[C@H](C#N)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H19NO4/c1-12(2,3)11(14)16-7-9-8(6-13)5-10(15-4)17-9/h8-10H,5,7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyJQYBHLXNOHOUJD-BBBLOLIVSA-N
MW241.29 g/mol
LogP1.48
Rot. Bonds3

About [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 67940155) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID67940155
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C[C@H](C#N)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H19NO4/c1-12(2,3)11(14)16-7-9-8(6-13)5-10(15-4)17-9/h8-10H,5,7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyJQYBHLXNOHOUJD-BBBLOLIVSA-N
XLogP1.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

Ethyl 2-cyano-2-(1,3-dioxolan-2-ylmethyl)butanoate
CID 69557712
Ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate
CID 90025978
(5-Cyano-2-methoxy-6-methyloxan-3-yl) 2,2-dimethylpropanoate
CID 124179569
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-cyanooxolan-2-yl]methyl acetate
CID 10891416
methyl (2S)-2-[(2S,3R)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate
CID 12026299
methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxypropanoate
CID 12026301
[(2R,3S)-3-cyano-2-(dimethoxymethyl)oxolan-3-yl] acetate
CID 21604973
[(2R,3R)-3-cyano-2-(dimethoxymethyl)oxolan-3-yl] acetate
CID 21604974
ethyl 2-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 45101907

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 67940155) is [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1C[C@H](C#N)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JQYBHLXNOHOUJD-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)11(14)16-7-9-8(6-13)5-10(15-4)17-9/h8-10H,5,7H2,1-4H3/t8-,9-,10+/m1/s1.
What are the key properties of [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 241.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-3-cyano-5-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67940155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).