ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate

C18H20BrNO5 — CID 8613836

IUPACethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C18H20BrNO5/c1-5-24-18(22)16-15(11-6-7-13(23-4)12(19)8-11)14(9(2)21)10(3)25-17(16)20/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1
InChIKeySAONAJYHEGRBDE-OAHLLOKOSA-N
MW410.26 g/mol
LogP3.17
Rot. Bonds5

About ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate

ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 8613836) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID8613836
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Nameethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C18H20BrNO5/c1-5-24-18(22)16-15(11-6-7-13(23-4)12(19)8-11)14(9(2)21)10(3)25-17(16)20/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1
InChIKeySAONAJYHEGRBDE-OAHLLOKOSA-N
XLogP3.17
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613834
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
diethyl (4R)-2-amino-4-(4-ethoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613900
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
diethyl (4S)-2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-4H-pyran-3,5-dicarboxylate
CID 7961146
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 23736595
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate (CID 8613836) is ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is SAONAJYHEGRBDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-5-24-18(22)16-15(11-6-7-13(23-4)12(19)8-11)14(9(2)21)10(3)25-17(16)20/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 410.26 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 (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 8613836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).