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

C16H15ClN2O3 — CID 7310360

IUPACmethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C16H15ClN2O3/c1-3-12-14(16(20)21-2)13(11(8-18)15(19)22-12)9-4-6-10(17)7-5-9/h4-7,13H,3,19H2,1-2H3/t13-/m1/s1
InChIKeyAEVWRXJYPCDMFG-CYBMUJFWSA-N
MW318.76 g/mol
LogP2.98
Rot. Bonds3

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

methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 7310360) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
PubChem CID7310360
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C16H15ClN2O3/c1-3-12-14(16(20)21-2)13(11(8-18)15(19)22-12)9-4-6-10(17)7-5-9/h4-7,13H,3,19H2,1-2H3/t13-/m1/s1
InChIKeyAEVWRXJYPCDMFG-CYBMUJFWSA-N
XLogP2.98
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 829231
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
methyl 6-amino-5-cyano-4-(2,3-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 4203159
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
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-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate (CID 7310360) is methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is AEVWRXJYPCDMFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-3-12-14(16(20)21-2)13(11(8-18)15(19)22-12)9-4-6-10(17)7-5-9/h4-7,13H,3,19H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7310360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).