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

C17H17Cl2NO4 — CID 8613819

IUPACethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO4/c1-4-23-17(22)14-13(10-6-5-7-11(18)15(10)19)12(8(2)21)9(3)24-16(14)20/h5-7,13H,4,20H2,1-3H3/t13-/m0/s1
InChIKeyGPMNUJPNOAQHAL-ZDUSSCGKSA-N
MW370.23 g/mol
LogP3.70
Rot. Bonds4

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

ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 8613819) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID8613819
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Nameethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO4/c1-4-23-17(22)14-13(10-6-5-7-11(18)15(10)19)12(8(2)21)9(3)24-16(14)20/h5-7,13H,4,20H2,1-3H3/t13-/m0/s1
InChIKeyGPMNUJPNOAQHAL-ZDUSSCGKSA-N
XLogP3.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613834
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate (CID 8613819) is ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is GPMNUJPNOAQHAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c1-4-23-17(22)14-13(10-6-5-7-11(18)15(10)19)12(8(2)21)9(3)24-16(14)20/h5-7,13H,4,20H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate?
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 370.23 g/mol, XLogP of 3.70, 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-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 8613819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).