diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate

C19H21NO7 — CID 8613895

IUPACdiethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21NO7/c1-4-23-18(21)14-10(3)27-17(20)16(19(22)24-5-2)15(14)11-6-7-12-13(8-11)26-9-25-12/h6-8,15H,4-5,9,20H2,1-3H3/t15-/m1/s1
InChIKeyBBYKRYNPHJTKBH-OAHLLOKOSA-N
MW375.38 g/mol
LogP2.10
Rot. Bonds5

About diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate

diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate (PubChem CID 8613895) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
PubChem CID8613895
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namediethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21NO7/c1-4-23-18(21)14-10(3)27-17(20)16(19(22)24-5-2)15(14)11-6-7-12-13(8-11)26-9-25-12/h6-8,15H,4-5,9,20H2,1-3H3/t15-/m1/s1
InChIKeyBBYKRYNPHJTKBH-OAHLLOKOSA-N
XLogP2.10
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate with MolForge

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Related Compounds

propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
diethyl (4S)-2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-4H-pyran-3,5-dicarboxylate
CID 7961146
diethyl (4R)-2-amino-4-(4-ethoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613900
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1073352
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1249530
ethyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1249531
ethyl (4R)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613836

Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate (CID 8613895) is diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate?
The InChIKey is BBYKRYNPHJTKBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO7/c1-4-23-18(21)14-10(3)27-17(20)16(19(22)24-5-2)15(14)11-6-7-12-13(8-11)26-9-25-12/h6-8,15H,4-5,9,20H2,1-3H3/t15-/m1/s1.
What are the key properties of diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate?
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 8613895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).