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

C13H19NO4 — CID 51032321

IUPACethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1CCC(=O)N1CCCC=O
InChIInChI=1S/C13H19NO4/c1-2-18-13(17)8-6-11-5-7-12(16)14(11)9-3-4-10-15/h6,8,10-11H,2-5,7,9H2,1H3/b8-6-/t11-/m0/s1
InChIKeyFLIRJCBSELAOSR-JYKYSHPRSA-N
MW253.30 g/mol
LogP1.08
Rot. Bonds7

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

ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate (PubChem CID 51032321) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
PubChem CID51032321
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1CCC(=O)N1CCCC=O
InChIInChI=1S/C13H19NO4/c1-2-18-13(17)8-6-11-5-7-12(16)14(11)9-3-4-10-15/h6,8,10-11H,2-5,7,9H2,1H3/b8-6-/t11-/m0/s1
InChIKeyFLIRJCBSELAOSR-JYKYSHPRSA-N
XLogP1.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
CID 68652455
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11961917
Tert-butyl (R,E)-2-(3-ethoxy-3-oxoprop-1-EN-1-YL)pyrrolidine-1-carboxylate
CID 101115106
tert-butyl (2R)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11231001
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
2-(2-Ethoxycarbonyl-vinyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 19000549
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 22717813
Ethyl 3-(1-Boc-2-pyrrolidinyl)acrylate
CID 53933727
(S)-2-(2-ethoxycarbonyl-vinyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 57264746

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate (CID 51032321) is ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@H]1CCC(=O)N1CCCC=O.
What is the InChIKey of ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is FLIRJCBSELAOSR-JYKYSHPRSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-18-13(17)8-6-11-5-7-12(16)14(11)9-3-4-10-15/h6,8,10-11H,2-5,7,9H2,1H3/b8-6-/t11-/m0/s1.
What are the key properties of ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate?
ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 51032321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).