methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate

C13H21NO3 — CID 122230504

IUPACmethyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate
SMILESCCCCC/C(=C\N1CCCC1=O)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-3-4-5-7-11(13(16)17-2)10-14-9-6-8-12(14)15/h10H,3-9H2,1-2H3/b11-10+
InChIKeyBZZQPDFAJHJABT-ZHACJKMWSA-N
MW239.31 g/mol
LogP2.25
Rot. Bonds6

About methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate

methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate (PubChem CID 122230504) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate
PubChem CID122230504
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate
SMILESCCCCC/C(=C\N1CCCC1=O)C(=O)OC
InChIInChI=1S/C13H21NO3/c1-3-4-5-7-11(13(16)17-2)10-14-9-6-8-12(14)15/h10H,3-9H2,1-2H3/b11-10+
InChIKeyBZZQPDFAJHJABT-ZHACJKMWSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate
CID 122230502
ethenyl hexadecanoate;1-methylpyrrolidin-2-one
CID 174931386
1-decanoylpyrrolidin-2-one
CID 11021000
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
methyl 2-pentylidenehexadecanoate
CID 174821215
1-(2,2-dihydroxyethenyl)pyrrolidin-2-one
CID 175238388
N'-[(2-oxopyrrolidin-1-yl)methyl]-N'-propyloctadecanehydrazide
CID 56982229
4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
CID 70589563
1-(4-heptanoylphenyl)pyrrolidin-2-one
CID 114752117
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate?
The IUPAC name of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate (CID 122230504) is methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate.
What is the SMILES notation for methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate?
The canonical SMILES for methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate is CCCCC/C(=C\N1CCCC1=O)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate?
The InChIKey is BZZQPDFAJHJABT-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-5-7-11(13(16)17-2)10-14-9-6-8-12(14)15/h10H,3-9H2,1-2H3/b11-10+.
What are the key properties of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate?
methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate has a molecular weight of 239.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]heptanoate is sourced from PubChem (CID 122230504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).