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

C22H24N2O5 — CID 7827762

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1=C(N)OC(C)=C(C#N)[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C22H24N2O5/c1-5-15-6-8-16(9-7-15)18-17(12-23)14(4)29-20(24)19(18)22(26)28-11-10-27-21(25)13(2)3/h6-9,18H,2,5,10-11,24H2,1,3-4H3/t18-/m1/s1
InChIKeyQYBWTNKIAJBCTR-GOSISDBHSA-N
MW396.44 g/mol
LogP2.99
Rot. Bonds7

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

2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 7827762) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID7827762
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1=C(N)OC(C)=C(C#N)[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C22H24N2O5/c1-5-15-6-8-16(9-7-15)18-17(12-23)14(4)29-20(24)19(18)22(26)28-11-10-27-21(25)13(2)3/h6-9,18H,2,5,10-11,24H2,1,3-4H3/t18-/m1/s1
InChIKeyQYBWTNKIAJBCTR-GOSISDBHSA-N
XLogP2.99
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 2-amino-6-tert-butyl-5-cyano-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 110193135
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate (CID 7827762) is 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate is C=C(C)C(=O)OCCOC(=O)C1=C(N)OC(C)=C(C#N)[C@H]1c1ccc(CC)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is QYBWTNKIAJBCTR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-15-6-8-16(9-7-15)18-17(12-23)14(4)29-20(24)19(18)22(26)28-11-10-27-21(25)13(2)3/h6-9,18H,2,5,10-11,24H2,1,3-4H3/t18-/m1/s1.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate?
2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl (4R)-2-amino-5-cyano-4-(4-ethylphenyl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7827762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).