methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate

C15H24N2O4 — CID 130244838

IUPACmethyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCCCCCN1CCCC1=O
InChIInChI=1S/C15H24N2O4/c1-21-15(20)9-8-13(18)16-10-4-2-3-5-11-17-12-6-7-14(17)19/h8-9H,2-7,10-12H2,1H3,(H,16,18)/b9-8-
InChIKeyZODSXUPUTHGDBP-HJWRWDBZSA-N
MW296.37 g/mol
LogP1.01
Rot. Bonds9

About methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate

methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate (PubChem CID 130244838) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate
PubChem CID130244838
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCCCCCN1CCCC1=O
InChIInChI=1S/C15H24N2O4/c1-21-15(20)9-8-13(18)16-10-4-2-3-5-11-17-12-6-7-14(17)19/h8-9H,2-7,10-12H2,1H3,(H,16,18)/b9-8-
InChIKeyZODSXUPUTHGDBP-HJWRWDBZSA-N
XLogP1.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate?
The IUPAC name of methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate (CID 130244838) is methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate is COC(=O)/C=C\C(=O)NCCCCCCN1CCCC1=O.
What is the InChIKey of methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate?
The InChIKey is ZODSXUPUTHGDBP-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-21-15(20)9-8-13(18)16-10-4-2-3-5-11-17-12-6-7-14(17)19/h8-9H,2-7,10-12H2,1H3,(H,16,18)/b9-8-.
What are the key properties of methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate?
methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate has a molecular weight of 296.37 g/mol, XLogP of 1.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-oxo-4-[6-(2-oxopyrrolidin-1-yl)hexylamino]but-2-enoate is sourced from PubChem (CID 130244838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).