ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate

C19H22N2O4 — CID 698823

IUPACethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C19H22N2O4/c1-4-8-15-17(19(22)24-5-2)16(13(11-20)18(21)25-15)12-9-6-7-10-14(12)23-3/h6-7,9-10,16H,4-5,8,21H2,1-3H3/t16-/m1/s1
InChIKeyWMHBSSALMXHBOA-MRXNPFEDSA-N
MW342.40 g/mol
LogP3.12
Rot. Bonds6

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

ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 698823) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID698823
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C19H22N2O4/c1-4-8-15-17(19(22)24-5-2)16(13(11-20)18(21)25-15)12-9-6-7-10-14(12)23-3/h6-7,9-10,16H,4-5,8,21H2,1-3H3/t16-/m1/s1
InChIKeyWMHBSSALMXHBOA-MRXNPFEDSA-N
XLogP3.12
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
CID 1099083
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 753872

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate (CID 698823) is ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is WMHBSSALMXHBOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-8-15-17(19(22)24-5-2)16(13(11-20)18(21)25-15)12-9-6-7-10-14(12)23-3/h6-7,9-10,16H,4-5,8,21H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 698823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).