methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate

C13H19NO4 — CID 134570191

IUPACmethyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate
SMILESCOC(=O)/C=C/C(=O)CCCN1C(=O)CCC1C
InChIInChI=1S/C13H19NO4/c1-10-5-7-12(16)14(10)9-3-4-11(15)6-8-13(17)18-2/h6,8,10H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyLPIGQGNDAVCZIA-SOFGYWHQSA-N
MW253.30 g/mol
LogP1.08
Rot. Bonds6

About methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate

methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate (PubChem CID 134570191) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate
PubChem CID134570191
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate
SMILESCOC(=O)/C=C/C(=O)CCCN1C(=O)CCC1C
InChIInChI=1S/C13H19NO4/c1-10-5-7-12(16)14(10)9-3-4-11(15)6-8-13(17)18-2/h6,8,10H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyLPIGQGNDAVCZIA-SOFGYWHQSA-N
XLogP1.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate
CID 134859890
methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate
CID 101203271
methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate
CID 101203272
methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate
CID 101203273
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 14660981
tert-butyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 23257975
(S)-2-(2-Methoxycarbonylvinyl)-pyrrolidine-1-carboxylic acid t-butyl ester
CID 53685202
Tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl (2R)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 117939324
methyl (Z)-4-oxo-6-(2-oxoazepan-1-yl)hept-2-enoate
CID 137415091
1-(2-oxopyrrolidin-1-yl)propyl (Z)-4,5-dioxohex-2-enoate
CID 145314938

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate?
The IUPAC name of methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate (CID 134570191) is methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate?
The canonical SMILES for methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate is COC(=O)/C=C/C(=O)CCCN1C(=O)CCC1C.
What is the InChIKey of methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate?
The InChIKey is LPIGQGNDAVCZIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10-5-7-12(16)14(10)9-3-4-11(15)6-8-13(17)18-2/h6,8,10H,3-5,7,9H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate?
methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate is sourced from PubChem (CID 134570191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).