ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate

C19H23FN2O4 — CID 122230196

IUPACethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)[C@H](c2cccc(C)c2)C(C#N)=C(N)O[C@@]1(C)OCC
InChIInChI=1S/C19H23FN2O4/c1-5-24-17(23)19(20)15(13-9-7-8-12(3)10-13)14(11-21)16(22)26-18(19,4)25-6-2/h7-10,15H,5-6,22H2,1-4H3/t15-,18-,19+/m1/s1
InChIKeyXJRUSWYEZWSZRC-LZQZEXGQSA-N
MW362.40 g/mol
LogP2.83
Rot. Bonds5

About ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate

ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate (PubChem CID 122230196) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
PubChem CID122230196
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Nameethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)[C@H](c2cccc(C)c2)C(C#N)=C(N)O[C@@]1(C)OCC
InChIInChI=1S/C19H23FN2O4/c1-5-24-17(23)19(20)15(13-9-7-8-12(3)10-13)14(11-21)16(22)26-18(19,4)25-6-2/h7-10,15H,5-6,22H2,1-4H3/t15-,18-,19+/m1/s1
InChIKeyXJRUSWYEZWSZRC-LZQZEXGQSA-N
XLogP2.83
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate
CID 122230191
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
CID 169391270
ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368346
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethylsulfonyl)phenyl]-4H-pyran-3-carboxylate
CID 169392472

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate (CID 122230196) is ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate is CCOC(=O)[C@@]1(F)[C@H](c2cccc(C)c2)C(C#N)=C(N)O[C@@]1(C)OCC.
What is the InChIKey of ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is XJRUSWYEZWSZRC-LZQZEXGQSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-5-24-17(23)19(20)15(13-9-7-8-12(3)10-13)14(11-21)16(22)26-18(19,4)25-6-2/h7-10,15H,5-6,22H2,1-4H3/t15-,18-,19+/m1/s1.
What are the key properties of ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate?
ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 122230196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).