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

C18H19FN2O3 — CID 696092

IUPACethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccc(F)c2)C(C#N)=C(N)O1
InChIInChI=1S/C18H19FN2O3/c1-3-6-14-16(18(22)23-4-2)15(13(10-20)17(21)24-14)11-7-5-8-12(19)9-11/h5,7-9,15H,3-4,6,21H2,1-2H3/t15-/m0/s1
InChIKeyRRNUTTMVYJMSPT-HNNXBMFYSA-N
MW330.36 g/mol
LogP3.25
Rot. Bonds5

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

ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 696092) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID696092
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Nameethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccc(F)c2)C(C#N)=C(N)O1
InChIInChI=1S/C18H19FN2O3/c1-3-6-14-16(18(22)23-4-2)15(13(10-20)17(21)24-14)11-7-5-8-12(19)9-11/h5,7-9,15H,3-4,6,21H2,1-2H3/t15-/m0/s1
InChIKeyRRNUTTMVYJMSPT-HNNXBMFYSA-N
XLogP3.25
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.25
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-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate (CID 696092) is ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cccc(F)c2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is RRNUTTMVYJMSPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-3-6-14-16(18(22)23-4-2)15(13(10-20)17(21)24-14)11-7-5-8-12(19)9-11/h5,7-9,15H,3-4,6,21H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 3.25, 5 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-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 696092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).