ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate

C20H27NO4 — CID 5401013

IUPACethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](C#N)[C@H](c1ccc(OC)cc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3/t15-,17+,18-/m1/s1
InChIKeyZKJYSYRVQLSDGW-BPQIPLTHSA-N
MW345.44 g/mol
LogP3.69
Rot. Bonds6

About ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate

ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate (PubChem CID 5401013) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
PubChem CID5401013
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@H](C#N)[C@H](c1ccc(OC)cc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3/t15-,17+,18-/m1/s1
InChIKeyZKJYSYRVQLSDGW-BPQIPLTHSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (2R,3R)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate
CID 98130152
ethyl 2-cyano-3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propanoate
CID 3129801
ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
CID 7282841
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 98136928
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7664418
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
CID 4667607
2-[(2,2-dimethyloxan-4-yl)amino]-1-(4-methoxyphenyl)ethanol
CID 13438548

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate (CID 5401013) is ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate is CCOC(=O)[C@@H](C#N)[C@H](c1ccc(OC)cc1)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZKJYSYRVQLSDGW-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-24-19(22)17(13-21)18(14-6-8-16(23-4)9-7-14)15-10-11-25-20(2,3)12-15/h6-9,15,17-18H,5,10-12H2,1-4H3/t15-,17+,18-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate?
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate has a molecular weight of 345.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 5401013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).