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

C16H15N3O5 — CID 687409

IUPACethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5/c1-3-23-16(20)13-9(2)24-15(18)11(8-17)14(13)10-6-4-5-7-12(10)19(21)22/h4-7,14H,3,18H2,1-2H3/t14-/m1/s1
InChIKeyIGOZQGBOETZFPT-CQSZACIVSA-N
MW329.31 g/mol
LogP2.24
Rot. Bonds4

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

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate (PubChem CID 687409) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
PubChem CID687409
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5/c1-3-23-16(20)13-9(2)24-15(18)11(8-17)14(13)10-6-4-5-7-12(10)19(21)22/h4-7,14H,3,18H2,1-2H3/t14-/m1/s1
InChIKeyIGOZQGBOETZFPT-CQSZACIVSA-N
XLogP2.24
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.24
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'}

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Related Compounds

prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
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-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
CID 169391677
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate (CID 687409) is ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
The InChIKey is IGOZQGBOETZFPT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-23-16(20)13-9(2)24-15(18)11(8-17)14(13)10-6-4-5-7-12(10)19(21)22/h4-7,14H,3,18H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 2.24, 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-nitrophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 687409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).