ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate

C20H27NO4 — CID 838968

IUPACethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@]1(c2ccc(OC)cc2)CCO[C@](C)(CC)C1
InChIInChI=1S/C20H27NO4/c1-5-19(3)14-20(11-12-25-19,17(13-21)18(22)24-6-2)15-7-9-16(23-4)10-8-15/h7-10,17H,5-6,11-12,14H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyWFBNDJNPEABRFD-DFQSSKMNSA-N
MW345.44 g/mol
LogP3.61
Rot. Bonds6

About ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate

ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate (PubChem CID 838968) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
PubChem CID838968
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@]1(c2ccc(OC)cc2)CCO[C@](C)(CC)C1
InChIInChI=1S/C20H27NO4/c1-5-19(3)14-20(11-12-25-19,17(13-21)18(22)24-6-2)15-7-9-16(23-4)10-8-15/h7-10,17H,5-6,11-12,14H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyWFBNDJNPEABRFD-DFQSSKMNSA-N
XLogP3.61
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate with MolForge

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Related Compounds

ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 838970
ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
CID 7480502
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 755304
2,4-diethyl-4-(4-methoxyphenyl)-2-methyloxane;propane
CID 176659697
2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 6948997
2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934390
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylazanium
CID 6934388
methyl 2-cyano-2-[9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]acetate
CID 155054305
diethyl 2-[4-(4-methoxyphenyl)oxane-4-carbonyl]propanedioate
CID 67099404
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
CID 5401013
ethyl (2R,3R)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
CID 98130152

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate (CID 838968) is ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate is CCOC(=O)[C@H](C#N)[C@]1(c2ccc(OC)cc2)CCO[C@](C)(CC)C1.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
The InChIKey is WFBNDJNPEABRFD-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-19(3)14-20(11-12-25-19,17(13-21)18(22)24-6-2)15-7-9-16(23-4)10-8-15/h7-10,17H,5-6,11-12,14H2,1-4H3/t17-,19+,20+/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate?
ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate has a molecular weight of 345.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate is sourced from PubChem (CID 838968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).