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

C18H20BrNO5 — CID 8613834

IUPACethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C18H20BrNO5/c1-5-24-18(22)16-15(12-8-11(19)6-7-13(12)23-4)14(9(2)21)10(3)25-17(16)20/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1
InChIKeyXFTPLIHUJOGSEH-OAHLLOKOSA-N
MW410.26 g/mol
LogP3.17
Rot. Bonds5

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

ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 8613834) 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-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID8613834
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Nameethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C18H20BrNO5/c1-5-24-18(22)16-15(12-8-11(19)6-7-13(12)23-4)14(9(2)21)10(3)25-17(16)20/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1
InChIKeyXFTPLIHUJOGSEH-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-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613836
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
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613819
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
ethyl (4S)-4-(5-bromo-2-methoxyphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31474020

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate (CID 8613834) is ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1cc(Br)ccc1OC.
What is the InChIKey of ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is XFTPLIHUJOGSEH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-5-24-18(22)16-15(12-8-11(19)6-7-13(12)23-4)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-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate?
ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-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-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 8613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).