methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate

C14H19NO3 — CID 101203271

IUPACmethyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate
SMILESC=CC(=C)C1CCC(=O)N1CC/C=C/C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-11(2)12-8-9-13(16)15(12)10-6-5-7-14(17)18-3/h4-5,7,12H,1-2,6,8-10H2,3H3/b7-5+
InChIKeySTOSWQSVPBBELJ-FNORWQNLSA-N
MW249.31 g/mol
LogP1.84
Rot. Bonds6

About methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate

methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate (PubChem CID 101203271) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate
PubChem CID101203271
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate
SMILESC=CC(=C)C1CCC(=O)N1CC/C=C/C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-11(2)12-8-9-13(16)15(12)10-6-5-7-14(17)18-3/h4-5,7,12H,1-2,6,8-10H2,3H3/b7-5+
InChIKeySTOSWQSVPBBELJ-FNORWQNLSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 3-oxo-2,5,6,8a-tetrahydro-1H-indolizine-8-carboxylate
CID 15632608
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
Methyl 3-methyl-3-(2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carboxylate
CID 70393468
Methyl 4-[2-(2-oxopyrrolidin-1-yl)ethyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 132054408
methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate
CID 134570191
(2E,4Z)-6-ethoxy-2-ethyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 146358335
butyl (2E,4E)-4-(3-oxo-3-pyrrolidin-1-ylpropyl)deca-2,4-dienoate
CID 152302163
Methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate
CID 11126876
methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate
CID 11458738
ethyl (Z)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
CID 51032321

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate?
The IUPAC name of methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate (CID 101203271) is methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate is C=CC(=C)C1CCC(=O)N1CC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate?
The InChIKey is STOSWQSVPBBELJ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-11(2)12-8-9-13(16)15(12)10-6-5-7-14(17)18-3/h4-5,7,12H,1-2,6,8-10H2,3H3/b7-5+.
What are the key properties of methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate?
methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate is sourced from PubChem (CID 101203271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).