methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate

C15H14N2O4 — CID 95988248

IUPACmethyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)[C@H](C#N)[C@@H]1C#N
InChIInChI=1S/C15H14N2O4/c1-19-10-5-3-9(4-6-10)13-11(7-16)12(8-17)14(21-13)15(18)20-2/h3-6,11-14H,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyONLZVRWHZKHMMZ-XJFOESAGSA-N
MW286.29 g/mol
LogP1.59
Rot. Bonds3

About methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate

methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate (PubChem CID 95988248) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
PubChem CID95988248
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namemethyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)[C@H](C#N)[C@@H]1C#N
InChIInChI=1S/C15H14N2O4/c1-19-10-5-3-9(4-6-10)13-11(7-16)12(8-17)14(21-13)15(18)20-2/h3-6,11-14H,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyONLZVRWHZKHMMZ-XJFOESAGSA-N
XLogP1.59
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate (CID 95988248) is methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate is COC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)[C@H](C#N)[C@@H]1C#N.
What is the InChIKey of methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate?
The InChIKey is ONLZVRWHZKHMMZ-XJFOESAGSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-19-10-5-3-9(4-6-10)13-11(7-16)12(8-17)14(21-13)15(18)20-2/h3-6,11-14H,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate?
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate is sourced from PubChem (CID 95988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).