methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate

C14H23NO4 — CID 68652455

IUPACmethyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
SMILESCCOC1CCC(=O)N1CCCC/C=C/C(=O)OC
InChIInChI=1S/C14H23NO4/c1-3-19-13-10-9-12(16)15(13)11-7-5-4-6-8-14(17)18-2/h6,8,13H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyQAMFUZQEYHPLAV-SOFGYWHQSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds8

About methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate

methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate (PubChem CID 68652455) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
PubChem CID68652455
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
SMILESCCOC1CCC(=O)N1CCCC/C=C/C(=O)OC
InChIInChI=1S/C14H23NO4/c1-3-19-13-10-9-12(16)15(13)11-7-5-4-6-8-14(17)18-2/h6,8,13H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyQAMFUZQEYHPLAV-SOFGYWHQSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
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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Related Compounds

methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate
CID 68652665
5-hydroxy-1-[3-(4-methyl-5-oxo-2H-furan-2-yl)propyl]pyrrolidin-2-one
CID 72750965
tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate
CID 134859890
ethyl (E)-5-methyl-6-oxo-6-pyrrolidin-1-ylhex-2-enoate
CID 146168827
1-[3-(4-methyl-5-oxo-2H-furan-2-yl)propyl]pyrrolidin-2-one
CID 162402967
methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate
CID 101203270
Methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
CID 68652459
Methyl 6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate
CID 68652666
7-(2-Ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoic acid
CID 68821083
6-(2-Ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoic acid
CID 68821768
1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate
CID 122480503
4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate
CID 122480504

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
The IUPAC name of methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate (CID 68652455) is methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate.
What is the SMILES notation for methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
The canonical SMILES for methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate is CCOC1CCC(=O)N1CCCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
The InChIKey is QAMFUZQEYHPLAV-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-19-13-10-9-12(16)15(13)11-7-5-4-6-8-14(17)18-2/h6,8,13H,3-5,7,9-11H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate is sourced from PubChem (CID 68652455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).