diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate

C14H14F2N4O4 — CID 54610925

IUPACdiethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate
SMILESCCOC(=O)/C(=C/c1ncnc2nc[nH]c12)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H14F2N4O4/c1-3-23-12(21)8(14(15,16)13(22)24-4-2)5-9-10-11(19-6-17-9)20-7-18-10/h5-7H,3-4H2,1-2H3,(H,17,18,19,20)/b8-5-
InChIKeyOCYPTOQUFMOYAX-YVMONPNESA-N
MW340.29 g/mol
LogP1.50
Rot. Bonds6

About diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate

diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate (PubChem CID 54610925) has the molecular formula C14H14F2N4O4 and a molecular weight of 340.29 g/mol. Its IUPAC name is diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate.

Molecular Properties

Compound Namediethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate
PubChem CID54610925
Molecular FormulaC14H14F2N4O4
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Namediethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate
SMILESCCOC(=O)/C(=C/c1ncnc2nc[nH]c12)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H14F2N4O4/c1-3-23-12(21)8(14(15,16)13(22)24-4-2)5-9-10-11(19-6-17-9)20-7-18-10/h5-7H,3-4H2,1-2H3,(H,17,18,19,20)/b8-5-
InChIKeyOCYPTOQUFMOYAX-YVMONPNESA-N
XLogP1.50
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate
CID 13486110
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
6-(1-ethoxyethenyl)-7H-purine
CID 18670312
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-(7H-purin-6-yl)propanoate
CID 87913178
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
ethyl 2-[propyl(7H-purin-6-yl)amino]acetate
CID 62004761
S-[4-(7H-purin-6-yl)but-3-enyl] ethanethioate
CID 170480242
(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
(2E,4E)-2-methyl-5-(7H-purin-6-yl)penta-2,4-dienoic acid
CID 100923821
N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814614

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate?
The IUPAC name of diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate (CID 54610925) is diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate.
What is the SMILES notation for diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate?
The canonical SMILES for diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate is CCOC(=O)/C(=C/c1ncnc2nc[nH]c12)C(F)(F)C(=O)OCC.
What is the InChIKey of diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate?
The InChIKey is OCYPTOQUFMOYAX-YVMONPNESA-N. The full InChI is InChI=1S/C14H14F2N4O4/c1-3-23-12(21)8(14(15,16)13(22)24-4-2)5-9-10-11(19-6-17-9)20-7-18-10/h5-7H,3-4H2,1-2H3,(H,17,18,19,20)/b8-5-.
What are the key properties of diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate?
diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate has a molecular weight of 340.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate is sourced from PubChem (CID 54610925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).