ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate

C14H21N3O6 — CID 58069218

IUPACethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate
SMILESCCO/C(C)=N\OCC(O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21N3O6/c1-3-22-10(2)16-23-9-11(18)8-15-12(19)6-7-17-13(20)4-5-14(17)21/h4-5,11,18H,3,6-9H2,1-2H3,(H,15,19)/b16-10-
InChIKeyBPVCWTDHJAJKMA-YBEGLDIGSA-N
MW327.34 g/mol
LogP-0.83
Rot. Bonds9

About ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate

ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate (PubChem CID 58069218) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate
PubChem CID58069218
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nameethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate
SMILESCCO/C(C)=N\OCC(O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21N3O6/c1-3-22-10(2)16-23-9-11(18)8-15-12(19)6-7-17-13(20)4-5-14(17)21/h4-5,11,18H,3,6-9H2,1-2H3,(H,15,19)/b16-10-
InChIKeyBPVCWTDHJAJKMA-YBEGLDIGSA-N
XLogP-0.83
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate?
The IUPAC name of ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate (CID 58069218) is ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate.
What is the SMILES notation for ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate?
The canonical SMILES for ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate is CCO/C(C)=N\OCC(O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate?
The InChIKey is BPVCWTDHJAJKMA-YBEGLDIGSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-3-22-10(2)16-23-9-11(18)8-15-12(19)6-7-17-13(20)4-5-14(17)21/h4-5,11,18H,3,6-9H2,1-2H3,(H,15,19)/b16-10-.
What are the key properties of ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate?
ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate has a molecular weight of 327.34 g/mol, XLogP of -0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]ethanimidate is sourced from PubChem (CID 58069218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).