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

C17H17FN2O3 — CID 766003

IUPACethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-3-13-15(17(21)22-4-2)14(12(9-19)16(20)23-13)10-5-7-11(18)8-6-10/h5-8,14H,3-4,20H2,1-2H3/t14-/m0/s1
InChIKeySHCOWGYBECTHKA-AWEZNQCLSA-N
MW316.33 g/mol
LogP2.86
Rot. Bonds4

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

ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate (PubChem CID 766003) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
PubChem CID766003
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Nameethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-3-13-15(17(21)22-4-2)14(12(9-19)16(20)23-13)10-5-7-11(18)8-6-10/h5-8,14H,3-4,20H2,1-2H3/t14-/m0/s1
InChIKeySHCOWGYBECTHKA-AWEZNQCLSA-N
XLogP2.86
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
CID 2779708
ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
CID 2839141
Ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2732875
2-amino-4-benzyl-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 660686
methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2840406
ethyl 6-amino-5-cyano-4-(2,5-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3470882
5-acetyl-2-amino-4-(2-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 3711167
Tert-butyl 5-cyano-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 46914165
tert-butyl 5-cyano-4-(4-fluorophenyl)-2,4,6-trimethyl-1H-pyridine-3-carboxylate
CID 46914166
CID 46914167
CID 46914167
ethyl 6-amino-5-cyano-4-isopropyl-2-phenyl-4H-pyran-3-carboxylate
CID 2998757
methyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
CID 648354

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate (CID 766003) is ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
The InChIKey is SHCOWGYBECTHKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-3-13-15(17(21)22-4-2)14(12(9-19)16(20)23-13)10-5-7-11(18)8-6-10/h5-8,14H,3-4,20H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.86, 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-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 766003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).