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

C16H14ClFN2O3 — CID 6544194

IUPACethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(CCl)=C(C#N)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O3/c1-2-22-16(21)14-13(9-3-5-10(18)6-4-9)11(8-19)12(7-17)23-15(14)20/h3-6,13H,2,7,20H2,1H3/t13-/m1/s1
InChIKeyAPBDDSFBWFIDGJ-CYBMUJFWSA-N
MW336.75 g/mol
LogP2.69
Rot. Bonds4

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

ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate (PubChem CID 6544194) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
PubChem CID6544194
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Nameethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC(CCl)=C(C#N)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O3/c1-2-22-16(21)14-13(9-3-5-10(18)6-4-9)11(8-19)12(7-17)23-15(14)20/h3-6,13H,2,7,20H2,1H3/t13-/m1/s1
InChIKeyAPBDDSFBWFIDGJ-CYBMUJFWSA-N
XLogP2.69
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 792206
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate (CID 6544194) is ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(N)OC(CCl)=C(C#N)[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
The InChIKey is APBDDSFBWFIDGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c1-2-22-16(21)14-13(9-3-5-10(18)6-4-9)11(8-19)12(7-17)23-15(14)20/h3-6,13H,2,7,20H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate?
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate has a molecular weight of 336.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 6544194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).