diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate

C18H20N2O7 — CID 1376731

IUPACdiethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O7/c1-4-25-17(21)13-10(3)27-16(19)15(18(22)26-5-2)14(13)11-6-8-12(9-7-11)20(23)24/h6-9,14H,4-5,19H2,1-3H3/t14-/m0/s1
InChIKeyUVCSOKITBWBNJU-AWEZNQCLSA-N
MW376.37 g/mol
LogP2.28
Rot. Bonds6

About diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate

diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate (PubChem CID 1376731) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
PubChem CID1376731
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namediethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O7/c1-4-25-17(21)13-10(3)27-16(19)15(18(22)26-5-2)14(13)11-6-8-12(9-7-11)20(23)24/h6-9,14H,4-5,19H2,1-3H3/t14-/m0/s1
InChIKeyUVCSOKITBWBNJU-AWEZNQCLSA-N
XLogP2.28
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
diethyl (4R)-2-amino-4-(4-ethoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613900
diethyl (4S)-2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-4H-pyran-3,5-dicarboxylate
CID 7961146
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
3-O-ethyl 5-O-methyl (4R)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679375
3-O-ethyl 5-O-methyl (4S)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679376
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70100635
4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid
CID 135139317

Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The IUPAC name of diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate (CID 1376731) is diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
The InChIKey is UVCSOKITBWBNJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-4-25-17(21)13-10(3)27-16(19)15(18(22)26-5-2)14(13)11-6-8-12(9-7-11)20(23)24/h6-9,14H,4-5,19H2,1-3H3/t14-/m0/s1.
What are the key properties of diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate?
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate has a molecular weight of 376.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 1376731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).