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

C16H15ClN2O3 — CID 911237

IUPACethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-2-21-16(20)14-12(8-17)22-15(19)11(9-18)13(14)10-6-4-3-5-7-10/h3-7,13H,2,8,19H2,1H3/t13-/m1/s1
InChIKeyFJFBASUSZUJUFD-CYBMUJFWSA-N
MW318.76 g/mol
LogP2.55
Rot. Bonds4

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

ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 911237) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
PubChem CID911237
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Nameethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-2-21-16(20)14-12(8-17)22-15(19)11(9-18)13(14)10-6-4-3-5-7-10/h3-7,13H,2,8,19H2,1H3/t13-/m1/s1
InChIKeyFJFBASUSZUJUFD-CYBMUJFWSA-N
XLogP2.55
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.55
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 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
CID 102552216
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-4-(5-bromothiophen-2-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3644617
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate (CID 911237) is ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
The InChIKey is FJFBASUSZUJUFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-2-21-16(20)14-12(8-17)22-15(19)11(9-18)13(14)10-6-4-3-5-7-10/h3-7,13H,2,8,19H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 911237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).