1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate

C13H17NO5 — CID 145314938

IUPAC1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate
SMILESCCC(OC(=O)/C=C\C(=O)C(C)=O)N1CCCC1=O
InChIInChI=1S/C13H17NO5/c1-3-12(14-8-4-5-11(14)17)19-13(18)7-6-10(16)9(2)15/h6-7,12H,3-5,8H2,1-2H3/b7-6-
InChIKeyHTTPUXUCQKFJKM-SREVYHEPSA-N
MW267.28 g/mol
LogP0.60
Rot. Bonds6

About 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate

1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate (PubChem CID 145314938) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate.

Molecular Properties

Compound Name1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate
PubChem CID145314938
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate
SMILESCCC(OC(=O)/C=C\C(=O)C(C)=O)N1CCCC1=O
InChIInChI=1S/C13H17NO5/c1-3-12(14-8-4-5-11(14)17)19-13(18)7-6-10(16)9(2)15/h6-7,12H,3-5,8H2,1-2H3/b7-6-
InChIKeyHTTPUXUCQKFJKM-SREVYHEPSA-N
XLogP0.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate?
The IUPAC name of 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate (CID 145314938) is 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate.
What is the SMILES notation for 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate?
The canonical SMILES for 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate is CCC(OC(=O)/C=C\C(=O)C(C)=O)N1CCCC1=O.
What is the InChIKey of 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate?
The InChIKey is HTTPUXUCQKFJKM-SREVYHEPSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-12(14-8-4-5-11(14)17)19-13(18)7-6-10(16)9(2)15/h6-7,12H,3-5,8H2,1-2H3/b7-6-.
What are the key properties of 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate?
1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate has a molecular weight of 267.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate is sourced from PubChem (CID 145314938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).