methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate

C17H16N2O5 — CID 1473111

IUPACmethyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@H](c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C17H16N2O5/c1-22-13(20)8-12-15(17(21)23-2)14(10-6-4-3-5-7-10)11(9-18)16(19)24-12/h3-7,14H,8,19H2,1-2H3/t14-/m1/s1
InChIKeyQBESRQPHTPYYST-CQSZACIVSA-N
MW328.32 g/mol
LogP1.48
Rot. Bonds4

About methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate

methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 1473111) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
PubChem CID1473111
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@H](c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C17H16N2O5/c1-22-13(20)8-12-15(17(21)23-2)14(10-6-4-3-5-7-10)11(9-18)16(19)24-12/h3-7,14H,8,19H2,1-2H3/t14-/m1/s1
InChIKeyQBESRQPHTPYYST-CQSZACIVSA-N
XLogP1.48
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl 6-amino-4-[3-[N-carbamoyl-3-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 165390457
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
methyl 6-amino-5-cyano-4-[3-[(2,4-dichlorophenyl)carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 152896032
methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 147307953
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
methyl (4R)-6-amino-4-(4-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1239534
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate (CID 1473111) is methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate is COC(=O)CC1=C(C(=O)OC)[C@H](c2ccccc2)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is QBESRQPHTPYYST-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-13(20)8-12-15(17(21)23-2)14(10-6-4-3-5-7-10)11(9-18)16(19)24-12/h3-7,14H,8,19H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).