methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate

C16H23NO3 — CID 101203273

IUPACmethyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate
SMILESC=CC(=C)C1CCC(=O)N1CCCC/C=C/C(=O)OC
InChIInChI=1S/C16H23NO3/c1-4-13(2)14-10-11-15(18)17(14)12-8-6-5-7-9-16(19)20-3/h4,7,9,14H,1-2,5-6,8,10-12H2,3H3/b9-7+
InChIKeyDCXJZEXCHQFKFD-VQHVLOKHSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds8

About methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate

methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate (PubChem CID 101203273) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate
PubChem CID101203273
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate
SMILESC=CC(=C)C1CCC(=O)N1CCCC/C=C/C(=O)OC
InChIInChI=1S/C16H23NO3/c1-4-13(2)14-10-11-15(18)17(14)12-8-6-5-7-9-16(19)20-3/h4,7,9,14H,1-2,5-6,8,10-12H2,3H3/b9-7+
InChIKeyDCXJZEXCHQFKFD-VQHVLOKHSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
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)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate
CID 101203272
methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate
CID 87688692
Methyl 2-methyl-4-[methyl(4-methylhepta-4,6-dienyl)carbamoyl]penta-2,4-dienoate
CID 123609337
methyl (E)-7-(2-methyl-5-oxopyrrolidin-1-yl)-4-oxohept-2-enoate
CID 134570191
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
methyl (E)-3-[(2S)-5-oxo-1-(4-oxobutyl)pyrrolidin-2-yl]prop-2-enoate
CID 51033050

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate?
The IUPAC name of methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate (CID 101203273) is methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate.
What is the SMILES notation for methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate?
The canonical SMILES for methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate is C=CC(=C)C1CCC(=O)N1CCCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate?
The InChIKey is DCXJZEXCHQFKFD-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-13(2)14-10-11-15(18)17(14)12-8-6-5-7-9-16(19)20-3/h4,7,9,14H,1-2,5-6,8,10-12H2,3H3/b9-7+.
What are the key properties of methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate?
methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate has a molecular weight of 277.36 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate is sourced from PubChem (CID 101203273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).