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

C17H18N2O4 — CID 51563827

IUPACmethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccc(OC)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C17H18N2O4/c1-4-13-15(17(20)22-3)14(12(9-18)16(19)23-13)10-5-7-11(21-2)8-6-10/h5-8,14H,4,19H2,1-3H3/t14-/m0/s1
InChIKeyLUFCEPXJGQVLPV-AWEZNQCLSA-N
MW314.34 g/mol
LogP2.34
Rot. Bonds4

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

methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 51563827) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID51563827
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccc(OC)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C17H18N2O4/c1-4-13-15(17(20)22-3)14(12(9-18)16(19)23-13)10-5-7-11(21-2)8-6-10/h5-8,14H,4,19H2,1-3H3/t14-/m0/s1
InChIKeyLUFCEPXJGQVLPV-AWEZNQCLSA-N
XLogP2.34
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
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
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (CID 51563827) is methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(OC)cc2)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is LUFCEPXJGQVLPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-13-15(17(20)22-3)14(12(9-18)16(19)23-13)10-5-7-11(21-2)8-6-10/h5-8,14H,4,19H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 51563827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).