methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate

C12H17NO4 — CID 51033050

IUPACmethyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CCC(=O)N1CCCC=O
InChIInChI=1S/C12H17NO4/c1-17-12(16)7-5-10-4-6-11(15)13(10)8-2-3-9-14/h5,7,9-10H,2-4,6,8H2,1H3/b7-5+/t10-/m0/s1
InChIKeyJRFSKOOIZWKXIQ-STUBTGCMSA-N
MW239.27 g/mol
LogP0.69
Rot. Bonds6

About methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate

methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate (PubChem CID 51033050) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
PubChem CID51033050
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CCC(=O)N1CCCC=O
InChIInChI=1S/C12H17NO4/c1-17-12(16)7-5-10-4-6-11(15)13(10)8-2-3-9-14/h5,7,9-10H,2-4,6,8H2,1H3/b7-5+/t10-/m0/s1
InChIKeyJRFSKOOIZWKXIQ-STUBTGCMSA-N
XLogP0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate (CID 51033050) is methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1CCC(=O)N1CCCC=O.
What is the InChIKey of methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is JRFSKOOIZWKXIQ-STUBTGCMSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-12(16)7-5-10-4-6-11(15)13(10)8-2-3-9-14/h5,7,9-10H,2-4,6,8H2,1H3/b7-5+/t10-/m0/s1.
What are the key properties of methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 51033050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).