ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate

C19H25NO3 — CID 7282841

IUPACethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C#N)[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C19H25NO3/c1-4-22-18(21)16(13-20)17(14-8-6-5-7-9-14)15-10-11-23-19(2,3)12-15/h5-9,15-17H,4,10-12H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyZXDJOXGTMPVQMH-BRWVUGGUSA-N
MW315.41 g/mol
LogP3.68
Rot. Bonds5

About ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate

ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate (PubChem CID 7282841) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
PubChem CID7282841
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C#N)[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C19H25NO3/c1-4-22-18(21)16(13-20)17(14-8-6-5-7-9-14)15-10-11-23-19(2,3)12-15/h5-9,15-17H,4,10-12H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyZXDJOXGTMPVQMH-BRWVUGGUSA-N
XLogP3.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 98136928
ethyl (2R,3R)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
CID 98130152
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
CID 5401013
ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate
CID 3129801
ethyl 2-cyano-3-phenylpentanoate
CID 519797
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N-[(1R)-1-phenylethyl]propanamide
CID 98231278
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile
CID 877824
ethyl 2-cyano-2-[(7R,11S)-3,3-dimethyl-1,5-dioxo-7,11-diphenyl-2,4-dioxaspiro[5.5]undecan-9-yl]acetate
CID 11612596

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate (CID 7282841) is ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate is CCOC(=O)[C@H](C#N)[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate?
The InChIKey is ZXDJOXGTMPVQMH-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-22-18(21)16(13-20)17(14-8-6-5-7-9-14)15-10-11-23-19(2,3)12-15/h5-9,15-17H,4,10-12H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate?
ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate has a molecular weight of 315.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 7282841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).