ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate

C19H21N3O5 — CID 1041524

IUPACethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1c(C)cc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H21N3O5/c1-6-26-19(23)15-12(5)27-18(21)13(8-20)16(15)14-9(2)7-10(3)17(11(14)4)22(24)25/h7,16H,6,21H2,1-5H3/t16-/m0/s1
InChIKeyLJGJRFROXKIJQI-INIZCTEOSA-N
MW371.39 g/mol
LogP3.16
Rot. Bonds4

About ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate (PubChem CID 1041524) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate
PubChem CID1041524
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1c(C)cc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H21N3O5/c1-6-26-19(23)15-12(5)27-18(21)13(8-20)16(15)14-9(2)7-10(3)17(11(14)4)22(24)25/h7,16H,6,21H2,1-5H3/t16-/m0/s1
InChIKeyLJGJRFROXKIJQI-INIZCTEOSA-N
XLogP3.16
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methyl-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392448
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl 6-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391114
ethyl 6-amino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391130
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-4-[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390502

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate (CID 1041524) is ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1c(C)cc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate?
The InChIKey is LJGJRFROXKIJQI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-6-26-19(23)15-12(5)27-18(21)13(8-20)16(15)14-9(2)7-10(3)17(11(14)4)22(24)25/h7,16H,6,21H2,1-5H3/t16-/m0/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2,4,6-trimethyl-3-nitrophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 1041524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).