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

C17H17ClN2O3 — CID 792038

IUPACethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-3-13-15(17(21)22-4-2)14(12(9-19)16(20)23-13)10-6-5-7-11(18)8-10/h5-8,14H,3-4,20H2,1-2H3/t14-/m0/s1
InChIKeyYKTBLRVVCPWMRQ-AWEZNQCLSA-N
MW332.79 g/mol
LogP3.37
Rot. Bonds4

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

ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 792038) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
PubChem CID792038
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Nameethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-3-13-15(17(21)22-4-2)14(12(9-19)16(20)23-13)10-6-5-7-11(18)8-10/h5-8,14H,3-4,20H2,1-2H3/t14-/m0/s1
InChIKeyYKTBLRVVCPWMRQ-AWEZNQCLSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1050870
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
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)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate (CID 792038) is ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is YKTBLRVVCPWMRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-13-15(17(21)22-4-2)14(12(9-19)16(20)23-13)10-6-5-7-11(18)8-10/h5-8,14H,3-4,20H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 792038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).