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

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Related Compounds

ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
CID 7480502
ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 838968
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 755304
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 154456967
methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
CID 155054305
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetonitrile
CID 3132827
2-[2-[(2R,4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 2176471
2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
CID 1239413
[(4S)-4-cyano-4-phenylbutyl] 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 7369252
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293

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).