2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate

C13H18NO6+ — CID 123773903

IUPAC2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)OCCN1CC[CH+]C1=O
InChIInChI=1S/C13H18NO6/c1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15/h4H,1,3,5-9H2,2H3/q+1
InChIKeyUPMISDCPRQBSQN-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.70
Rot. Bonds7

About 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate

2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 123773903) has the molecular formula C13H18NO6+ and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
PubChem CID123773903
Molecular FormulaC13H18NO6+
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)OCCN1CC[CH+]C1=O
InChIInChI=1S/C13H18NO6/c1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15/h4H,1,3,5-9H2,2H3/q+1
InChIKeyUPMISDCPRQBSQN-UHFFFAOYSA-N
XLogP0.70
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate
CID 158728248
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[3-(2-oxopyrrolidin-1-yl)propoxy]ethyl 2-methylprop-2-enoate
CID 139715962
2-[3,5-bis[2-(2-methylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-methylprop-2-enoate
CID 18314417
2-prop-2-enoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 88775356
2-(2-methylprop-2-enoyloxy)ethyl pyrrolidine-1-carboxylate
CID 126725740
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-prop-2-ynoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 19937714
1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160906262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate (CID 123773903) is 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)OCCN1CC[CH+]C1=O.
What is the InChIKey of 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is UPMISDCPRQBSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6/c1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15/h4H,1,3,5-9H2,2H3/q+1.
What are the key properties of 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 284.29 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123773903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).