methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate

C15H21NO3 — CID 101203272

IUPACmethyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate
SMILESC=CC(=C)C1CCC(=O)N1CCC/C=C/C(=O)OC
InChIInChI=1S/C15H21NO3/c1-4-12(2)13-9-10-14(17)16(13)11-7-5-6-8-15(18)19-3/h4,6,8,13H,1-2,5,7,9-11H2,3H3/b8-6+
InChIKeyNZCWGMOUINGZEG-SOFGYWHQSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds7

About methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate

methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate (PubChem CID 101203272) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate
PubChem CID101203272
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate
SMILESC=CC(=C)C1CCC(=O)N1CCC/C=C/C(=O)OC
InChIInChI=1S/C15H21NO3/c1-4-12(2)13-9-10-14(17)16(13)11-7-5-6-8-15(18)19-3/h4,6,8,13H,1-2,5,7,9-11H2,3H3/b8-6+
InChIKeyNZCWGMOUINGZEG-SOFGYWHQSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
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'}, {'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)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate
CID 101203271
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)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate?
The IUPAC name of methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate (CID 101203272) is methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate.
What is the SMILES notation for methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate?
The canonical SMILES for methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate is C=CC(=C)C1CCC(=O)N1CCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate?
The InChIKey is NZCWGMOUINGZEG-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-12(2)13-9-10-14(17)16(13)11-7-5-6-8-15(18)19-3/h4,6,8,13H,1-2,5,7,9-11H2,3H3/b8-6+.
What are the key properties of methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate?
methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate is sourced from PubChem (CID 101203272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).