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

C15H15N3O3 — CID 7327444

IUPACmethyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCC1=C(C#N)[C@H](c2cccnc2)C(C(=O)OC)=C(N)O1
InChIInChI=1S/C15H15N3O3/c1-3-11-10(7-16)12(9-5-4-6-18-8-9)13(14(17)21-11)15(19)20-2/h4-6,8,12H,3,17H2,1-2H3/t12-/m0/s1
InChIKeyKVZIBJODRKBIRE-LBPRGKRZSA-N
MW285.30 g/mol
LogP1.73
Rot. Bonds3

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

methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate (PubChem CID 7327444) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
PubChem CID7327444
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCC1=C(C#N)[C@H](c2cccnc2)C(C(=O)OC)=C(N)O1
InChIInChI=1S/C15H15N3O3/c1-3-11-10(7-16)12(9-5-4-6-18-8-9)13(14(17)21-11)15(19)20-2/h4-6,8,12H,3,17H2,1-2H3/t12-/m0/s1
InChIKeyKVZIBJODRKBIRE-LBPRGKRZSA-N
XLogP1.73
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

methyl (4R)-2-amino-5-cyano-6-(methoxymethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 902354
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
3-O-ethyl 5-O-methyl (4R)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679375
3-O-ethyl 5-O-methyl (4S)-2-amino-6-methyl-4-pyridin-3-yl-4H-pyran-3,5-dicarboxylate
CID 679376
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
methyl 2-amino-5-cyano-6-methoxy-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 3944363
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
2-amino-6-ethyl-4-phenyl-4H-pyran-3,5-dicarbonitrile
CID 600102

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate (CID 7327444) is methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate is CCC1=C(C#N)[C@H](c2cccnc2)C(C(=O)OC)=C(N)O1.
What is the InChIKey of methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The InChIKey is KVZIBJODRKBIRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-11-10(7-16)12(9-5-4-6-18-8-9)13(14(17)21-11)15(19)20-2/h4-6,8,12H,3,17H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate?
methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7327444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).