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

C18H20ClFN2O4 — CID 122230191

IUPACethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O[C@@]1(C)OCC
InChIInChI=1S/C18H20ClFN2O4/c1-4-24-16(23)18(20)14(11-6-8-12(19)9-7-11)13(10-21)15(22)26-17(18,3)25-5-2/h6-9,14H,4-5,22H2,1-3H3/t14-,17-,18+/m1/s1
InChIKeyOAZXTDRQJTXPMX-OLMNPRSZSA-N
MW382.82 g/mol
LogP3.17
Rot. Bonds5

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

ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate (PubChem CID 122230191) has the molecular formula C18H20ClFN2O4 and a molecular weight of 382.82 g/mol. Its IUPAC name is ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate
PubChem CID122230191
Molecular FormulaC18H20ClFN2O4
Molecular Weight382.82 g/mol
Exact Mass382.11
IUPAC Nameethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O[C@@]1(C)OCC
InChIInChI=1S/C18H20ClFN2O4/c1-4-24-16(23)18(20)14(11-6-8-12(19)9-7-11)13(10-21)15(22)26-17(18,3)25-5-2/h6-9,14H,4-5,22H2,1-3H3/t14-,17-,18+/m1/s1
InChIKeyOAZXTDRQJTXPMX-OLMNPRSZSA-N
XLogP3.17
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (2R,3R,4R)-6-amino-5-cyano-2-ethoxy-3-fluoro-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
CID 122230196
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-4-[5-(bromomethyl)-2-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392824
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate (CID 122230191) is ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)[C@@]1(F)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O[C@@]1(C)OCC.
What is the InChIKey of ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OAZXTDRQJTXPMX-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H20ClFN2O4/c1-4-24-16(23)18(20)14(11-6-8-12(19)9-7-11)13(10-21)15(22)26-17(18,3)25-5-2/h6-9,14H,4-5,22H2,1-3H3/t14-,17-,18+/m1/s1.
What are the key properties of ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate?
ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 382.82 g/mol, XLogP of 3.17, 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-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 122230191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).