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

C20H24N2O4 — CID 1377389

IUPACethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OCC)C(C#N)=C(N)O1
InChIInChI=1S/C20H24N2O4/c1-4-9-16-18(20(23)25-6-3)17(14(12-21)19(22)26-16)13-10-7-8-11-15(13)24-5-2/h7-8,10-11,17H,4-6,9,22H2,1-3H3/t17-/m0/s1
InChIKeyDNNFNQPAVFNCKR-KRWDZBQOSA-N
MW356.42 g/mol
LogP3.51
Rot. Bonds7

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

ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 1377389) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID1377389
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OCC)C(C#N)=C(N)O1
InChIInChI=1S/C20H24N2O4/c1-4-9-16-18(20(23)25-6-3)17(14(12-21)19(22)26-16)13-10-7-8-11-15(13)24-5-2/h7-8,10-11,17H,4-6,9,22H2,1-3H3/t17-/m0/s1
InChIKeyDNNFNQPAVFNCKR-KRWDZBQOSA-N
XLogP3.51
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
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-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 753872
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate (CID 1377389) is ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OCC)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is DNNFNQPAVFNCKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-4-9-16-18(20(23)25-6-3)17(14(12-21)19(22)26-16)13-10-7-8-11-15(13)24-5-2/h7-8,10-11,17H,4-6,9,22H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1377389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).