ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate

C14H22N2O4 — CID 138392347

IUPACethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NC(=O)C(CC)N1CCCC1=O
InChIInChI=1S/C14H22N2O4/c1-4-11(16-8-6-7-12(16)17)14(19)15-10(3)9-13(18)20-5-2/h9,11H,4-8H2,1-3H3,(H,15,19)/b10-9-
InChIKeyGMHZHWRSFIGKSB-KTKRTIGZSA-N
MW282.34 g/mol
LogP0.97
Rot. Bonds6

About ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate

ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate (PubChem CID 138392347) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate
PubChem CID138392347
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)NC(=O)C(CC)N1CCCC1=O
InChIInChI=1S/C14H22N2O4/c1-4-11(16-8-6-7-12(16)17)14(19)15-10(3)9-13(18)20-5-2/h9,11H,4-8H2,1-3H3,(H,15,19)/b10-9-
InChIKeyGMHZHWRSFIGKSB-KTKRTIGZSA-N
XLogP0.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate (CID 138392347) is ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate is CCOC(=O)/C=C(/C)NC(=O)C(CC)N1CCCC1=O.
What is the InChIKey of ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate?
The InChIKey is GMHZHWRSFIGKSB-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-11(16-8-6-7-12(16)17)14(19)15-10(3)9-13(18)20-5-2/h9,11H,4-8H2,1-3H3,(H,15,19)/b10-9-.
What are the key properties of ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate?
ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate has a molecular weight of 282.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(2-oxopyrrolidin-1-yl)butanoylamino]but-2-enoate is sourced from PubChem (CID 138392347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).