ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride

C13H23F6N4O3P — CID 91103603

IUPACethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride
SMILESCCOC(=O)/C(C#N)=N\OC(N(C)C)[NH+]1CCCCC1.FP(F)(F)(F)F.[F-]
InChIInChI=1S/C13H22N4O3.F5P.FH/c1-4-19-12(18)11(10-14)15-20-13(16(2)3)17-8-6-5-7-9-17;1-6(2,3,4)5;/h13H,4-9H2,1-3H3;;1H/b15-11-;;
InChIKeyQSFGGQZAICEBMC-VGUYJMDASA-N
MW428.31 g/mol
LogP-0.67
Rot. Bonds6

About ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride

ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride (PubChem CID 91103603) has the molecular formula C13H23F6N4O3P and a molecular weight of 428.31 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride
PubChem CID91103603
Molecular FormulaC13H23F6N4O3P
Molecular Weight428.31 g/mol
Exact Mass428.14
IUPAC Nameethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride
SMILESCCOC(=O)/C(C#N)=N\OC(N(C)C)[NH+]1CCCCC1.FP(F)(F)(F)F.[F-]
InChIInChI=1S/C13H22N4O3.F5P.FH/c1-4-19-12(18)11(10-14)15-20-13(16(2)3)17-8-6-5-7-9-17;1-6(2,3,4)5;/h13H,4-9H2,1-3H3;;1H/b15-11-;;
InChIKeyQSFGGQZAICEBMC-VGUYJMDASA-N
XLogP-0.67
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
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CID 88839635
ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
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ethyl 2-cyano-2-[[2-(dimethylamino)morpholin-4-yl]methoxyimino]acetate
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CID 134891403
ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate
CID 59360860
[2-[(E)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxypyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium hexafluorophosphate
CID 140640800
ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate
CID 135007288
ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
CID 59360861
ethyl 2-cyano-4-cyclohexylpent-2-enoate
CID 123918932
ethyl (2E)-2-cyano-2-[(5-nitro-2-pyridinyl)oxyimino]acetate
CID 177458218

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride?
The IUPAC name of ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride (CID 91103603) is ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride is CCOC(=O)/C(C#N)=N\OC(N(C)C)[NH+]1CCCCC1.FP(F)(F)(F)F.[F-].
What is the InChIKey of ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride?
The InChIKey is QSFGGQZAICEBMC-VGUYJMDASA-N. The full InChI is InChI=1S/C13H22N4O3.F5P.FH/c1-4-19-12(18)11(10-14)15-20-13(16(2)3)17-8-6-5-7-9-17;1-6(2,3,4)5;/h13H,4-9H2,1-3H3;;1H/b15-11-;;.
What are the key properties of ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride?
ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride has a molecular weight of 428.31 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride is sourced from PubChem (CID 91103603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).