ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate

C17H18BrNO4 — CID 8613813

IUPACethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1ccccc1Br
InChIInChI=1S/C17H18BrNO4/c1-4-22-17(21)15-14(11-7-5-6-8-12(11)18)13(9(2)20)10(3)23-16(15)19/h5-8,14H,4,19H2,1-3H3/t14-/m0/s1
InChIKeyCKOOKWXPMHXSLF-AWEZNQCLSA-N
MW380.24 g/mol
LogP3.16
Rot. Bonds4

About ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate

ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 8613813) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID8613813
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Nameethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1ccccc1Br
InChIInChI=1S/C17H18BrNO4/c1-4-22-17(21)15-14(11-7-5-6-8-12(11)18)13(9(2)20)10(3)23-16(15)19/h5-8,14H,4,19H2,1-3H3/t14-/m0/s1
InChIKeyCKOOKWXPMHXSLF-AWEZNQCLSA-N
XLogP3.16
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613819
ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613834
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613836
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
5-acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carboxamide
CID 132503264
diethyl (4R)-2-amino-4-(4-ethoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613900
ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate (CID 8613813) is ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1ccccc1Br.
What is the InChIKey of ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is CKOOKWXPMHXSLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-4-22-17(21)15-14(11-7-5-6-8-12(11)18)13(9(2)20)10(3)23-16(15)19/h5-8,14H,4,19H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate?
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 8613813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).