methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate

C16H25NO4 — CID 12026303

IUPACmethyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](O[C@H]1OCC[C@@H]1CCC#N)C1CCCCC1
InChIInChI=1S/C16H25NO4/c1-19-15(18)14(12-6-3-2-4-7-12)21-16-13(8-5-10-17)9-11-20-16/h12-14,16H,2-9,11H2,1H3/t13-,14-,16+/m0/s1
InChIKeyCXWKXBKSSHXNIS-OFQRWUPVSA-N
MW295.38 g/mol
LogP2.79
Rot. Bonds6

About methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate

methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate (PubChem CID 12026303) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate
PubChem CID12026303
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](O[C@H]1OCC[C@@H]1CCC#N)C1CCCCC1
InChIInChI=1S/C16H25NO4/c1-19-15(18)14(12-6-3-2-4-7-12)21-16-13(8-5-10-17)9-11-20-16/h12-14,16H,2-9,11H2,1H3/t13-,14-,16+/m0/s1
InChIKeyCXWKXBKSSHXNIS-OFQRWUPVSA-N
XLogP2.79
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate?
The IUPAC name of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate (CID 12026303) is methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate.
What is the SMILES notation for methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate?
The canonical SMILES for methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate is COC(=O)[C@@H](O[C@H]1OCC[C@@H]1CCC#N)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate?
The InChIKey is CXWKXBKSSHXNIS-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H25NO4/c1-19-15(18)14(12-6-3-2-4-7-12)21-16-13(8-5-10-17)9-11-20-16/h12-14,16H,2-9,11H2,1H3/t13-,14-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate?
methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate has a molecular weight of 295.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,3S)-3-(2-cyanoethyl)oxolan-2-yl]oxy-2-cyclohexylacetate is sourced from PubChem (CID 12026303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).