ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate

C17H17ClN2O3 — CID 3836954

IUPACethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C17H17ClN2O3/c1-3-22-17(21)15-13(8-18)23-16(20)12(9-19)14(15)11-6-4-10(2)5-7-11/h4-7,14H,3,8,20H2,1-2H3
InChIKeyFIFLWKSVDBEXSG-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.86
Rot. Bonds4

About ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate (PubChem CID 3836954) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
PubChem CID3836954
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Nameethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C17H17ClN2O3/c1-3-22-17(21)15-13(8-18)23-16(20)12(9-19)14(15)11-6-4-10(2)5-7-11/h4-7,14H,3,8,20H2,1-2H3
InChIKeyFIFLWKSVDBEXSG-UHFFFAOYSA-N
XLogP2.86
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
ethyl 6-amino-4-(5-bromothiophen-2-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3644617
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate (CID 3836954) is ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CCl)OC(N)=C(C#N)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is FIFLWKSVDBEXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-22-17(21)15-13(8-18)23-16(20)12(9-19)14(15)11-6-4-10(2)5-7-11/h4-7,14H,3,8,20H2,1-2H3.
What are the key properties of ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3836954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).