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

C16H14F2N2O3 — CID 702305

IUPACethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O3/c1-3-22-16(21)13-8(2)23-15(20)10(7-19)14(13)9-4-5-11(17)12(18)6-9/h4-6,14H,3,20H2,1-2H3/t14-/m1/s1
InChIKeyLMEQHFWLKDNSJC-CQSZACIVSA-N
MW320.30 g/mol
LogP2.61
Rot. Bonds3

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

ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 702305) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.30 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID702305
Molecular FormulaC16H14F2N2O3
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Nameethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O3/c1-3-22-16(21)13-8(2)23-15(20)10(7-19)14(13)9-4-5-11(17)12(18)6-9/h4-6,14H,3,20H2,1-2H3/t14-/m1/s1
InChIKeyLMEQHFWLKDNSJC-CQSZACIVSA-N
XLogP2.61
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-5-cyano-4-[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390971
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 702305) is ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LMEQHFWLKDNSJC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c1-3-22-16(21)13-8(2)23-15(20)10(7-19)14(13)9-4-5-11(17)12(18)6-9/h4-6,14H,3,20H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 702305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).