prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C17H15ClN2O3 — CID 7013714

IUPACprop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O3/c1-3-7-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-5-4-6-12(18)8-11/h3-6,8,15H,1,7,20H2,2H3/t15-/m0/s1
InChIKeyUDYBGWRNCGLYJW-HNNXBMFYSA-N
MW330.77 g/mol
LogP3.15
Rot. Bonds4

About prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 7013714) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID7013714
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Nameprop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O3/c1-3-7-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-5-4-6-12(18)8-11/h3-6,8,15H,1,7,20H2,2H3/t15-/m0/s1
InChIKeyUDYBGWRNCGLYJW-HNNXBMFYSA-N
XLogP3.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 7013714) is prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is UDYBGWRNCGLYJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-3-7-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-5-4-6-12(18)8-11/h3-6,8,15H,1,7,20H2,2H3/t15-/m0/s1.
What are the key properties of prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7013714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).