(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate

C16H24F4N4O8 — CID 172930327

IUPAC(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate
SMILESCCOC(=O)C(F)F.N/C(CCCC(=O)O)=N\O.O=C(O)CCCc1noc(C(F)F)n1
InChIInChI=1S/C7H8F2N2O3.C5H10N2O3.C4H6F2O2/c8-6(9)7-10-4(11-14-7)2-1-3-5(12)13;6-4(7-10)2-1-3-5(8)9;1-2-8-4(7)3(5)6/h6H,1-3H2,(H,12,13);10H,1-3H2,(H2,6,7)(H,8,9);3H,2H2,1H3
InChIKeyNLLUAJAOUSTQNG-UHFFFAOYSA-N
MW476.38 g/mol
LogP2.22
Rot. Bonds11

About (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate

(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate (PubChem CID 172930327) has the molecular formula C16H24F4N4O8 and a molecular weight of 476.38 g/mol. Its IUPAC name is (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate
PubChem CID172930327
Molecular FormulaC16H24F4N4O8
Molecular Weight476.38 g/mol
Exact Mass476.15
IUPAC Name(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate
SMILESCCOC(=O)C(F)F.N/C(CCCC(=O)O)=N\O.O=C(O)CCCc1noc(C(F)F)n1
InChIInChI=1S/C7H8F2N2O3.C5H10N2O3.C4H6F2O2/c8-6(9)7-10-4(11-14-7)2-1-3-5(12)13;6-4(7-10)2-1-3-5(8)9;1-2-8-4(7)3(5)6/h6H,1-3H2,(H,12,13);10H,1-3H2,(H2,6,7)(H,8,9);3H,2H2,1H3
InChIKeyNLLUAJAOUSTQNG-UHFFFAOYSA-N
XLogP2.22
TPSA198.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate?
The IUPAC name of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate (CID 172930327) is (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate.
What is the SMILES notation for (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate?
The canonical SMILES for (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate is CCOC(=O)C(F)F.N/C(CCCC(=O)O)=N\O.O=C(O)CCCc1noc(C(F)F)n1.
What is the InChIKey of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate?
The InChIKey is NLLUAJAOUSTQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3.C5H10N2O3.C4H6F2O2/c8-6(9)7-10-4(11-14-7)2-1-3-5(12)13;6-4(7-10)2-1-3-5(8)9;1-2-8-4(7)3(5)6/h6H,1-3H2,(H,12,13);10H,1-3H2,(H2,6,7)(H,8,9);3H,2H2,1H3.
What are the key properties of (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate?
(5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate has a molecular weight of 476.38 g/mol, XLogP of 2.22, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-amino-5-hydroxyiminopentanoic acid;4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid;ethyl 2,2-difluoroacetate is sourced from PubChem (CID 172930327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).