tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate

C20H22N2O5 — CID 3154859

IUPACtert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22N2O5/c1-11-15(19(24)27-20(2,3)4)16(14(10-21)17(22)26-11)12-6-8-13(9-7-12)18(23)25-5/h6-9,16H,22H2,1-5H3
InChIKeyXGTMGMYOCDBSGA-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate

tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3154859) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3154859
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H22N2O5/c1-11-15(19(24)27-20(2,3)4)16(14(10-21)17(22)26-11)12-6-8-13(9-7-12)18(23)25-5/h6-9,16H,22H2,1-5H3
InChIKeyXGTMGMYOCDBSGA-UHFFFAOYSA-N
XLogP2.90
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 3154859) is tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate is COC(=O)c1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is XGTMGMYOCDBSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-11-15(19(24)27-20(2,3)4)16(14(10-21)17(22)26-11)12-6-8-13(9-7-12)18(23)25-5/h6-9,16H,22H2,1-5H3.
What are the key properties of tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3154859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).