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

C20H24N2O4 — CID 1099083

IUPACethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(C)c1C
InChIInChI=1S/C20H24N2O4/c1-6-15-18(20(23)25-7-2)17(14(10-21)19(22)26-15)13-8-9-16(24-5)12(4)11(13)3/h8-9,17H,6-7,22H2,1-5H3/t17-/m1/s1
InChIKeyOIKMIYSGGGNUSQ-QGZVFWFLSA-N
MW356.42 g/mol
LogP3.35
Rot. Bonds5

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

ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate (PubChem CID 1099083) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
PubChem CID1099083
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(C)c1C
InChIInChI=1S/C20H24N2O4/c1-6-15-18(20(23)25-7-2)17(14(10-21)19(22)26-15)13-8-9-16(24-5)12(4)11(13)3/h8-9,17H,6-7,22H2,1-5H3/t17-/m1/s1
InChIKeyOIKMIYSGGGNUSQ-QGZVFWFLSA-N
XLogP3.35
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate (CID 1099083) is ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(C)c1C.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is OIKMIYSGGGNUSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-6-15-18(20(23)25-7-2)17(14(10-21)19(22)26-15)13-8-9-16(24-5)12(4)11(13)3/h8-9,17H,6-7,22H2,1-5H3/t17-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 1099083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).