ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate

C20H27NO3 — CID 838970

IUPACethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
SMILESCCOC(=O)[C@@H](C#N)[C@]1(c2ccc(C)cc2)CCO[C@@](C)(CC)C1
InChIInChI=1S/C20H27NO3/c1-5-19(4)14-20(11-12-24-19,16-9-7-15(3)8-10-16)17(13-21)18(22)23-6-2/h7-10,17H,5-6,11-12,14H2,1-4H3/t17-,19+,20-/m1/s1
InChIKeyLQFZXZWNYQBDOY-YZGWKJHDSA-N
MW329.44 g/mol
LogP3.91
Rot. Bonds5

About ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate

ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate (PubChem CID 838970) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
PubChem CID838970
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
SMILESCCOC(=O)[C@@H](C#N)[C@]1(c2ccc(C)cc2)CCO[C@@](C)(CC)C1
InChIInChI=1S/C20H27NO3/c1-5-19(4)14-20(11-12-24-19,16-9-7-15(3)8-10-16)17(13-21)18(22)23-6-2/h7-10,17H,5-6,11-12,14H2,1-4H3/t17-,19+,20-/m1/s1
InChIKeyLQFZXZWNYQBDOY-YZGWKJHDSA-N
XLogP3.91
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The IUPAC name of ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate (CID 838970) is ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The canonical SMILES for ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate is CCOC(=O)[C@@H](C#N)[C@]1(c2ccc(C)cc2)CCO[C@@](C)(CC)C1.
What is the InChIKey of ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate?
The InChIKey is LQFZXZWNYQBDOY-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-19(4)14-20(11-12-24-19,16-9-7-15(3)8-10-16)17(13-21)18(22)23-6-2/h7-10,17H,5-6,11-12,14H2,1-4H3/t17-,19+,20-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate?
ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate has a molecular weight of 329.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate is sourced from PubChem (CID 838970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).