1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate

C12H16N2O6 — CID 126495729

IUPAC1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCNC(=O)C1CCC(=O)N1
InChIInChI=1S/C12H16N2O6/c1-19-10(16)4-5-11(17)20-7-6-13-12(18)8-2-3-9(15)14-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,18)(H,14,15)/b5-4+
InChIKeyOFZNIGKNOUEQMB-SNAWJCMRSA-N
MW284.27 g/mol
LogP-1.35
Rot. Bonds6

About 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate

1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate (PubChem CID 126495729) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate
PubChem CID126495729
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCNC(=O)C1CCC(=O)N1
InChIInChI=1S/C12H16N2O6/c1-19-10(16)4-5-11(17)20-7-6-13-12(18)8-2-3-9(15)14-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,18)(H,14,15)/b5-4+
InChIKeyOFZNIGKNOUEQMB-SNAWJCMRSA-N
XLogP-1.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-oxopyrrolidine-2-carboxamide
CID 110689650
(2S)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 94537622
5-oxo-N-[2-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethylamino]ethyl]pyrrolidine-2-carboxamide
CID 155810723
(2S)-N-(3-aminopropyl)-5-oxopyrrolidine-2-carboxamide
CID 103805016
(2R)-N-[2-(4-butoxyphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 7357024
(2R)-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-oxopyrrolidine-2-carboxamide
CID 124606026
N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 110689693
(2S)-N-(3-hydroxypropyl)-5-oxopyrrolidine-2-carboxamide
CID 103799933
(2R)-N-[2-(3-methylphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95159054
(2R)-N-(5-aminopentyl)-5-oxopyrrolidine-2-carboxamide
CID 170277204
(2S)-N-(2-amino-2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 103807490
N-(cyanomethyl)-5-oxopyrrolidine-2-carboxamide
CID 515622

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate (CID 126495729) is 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCNC(=O)C1CCC(=O)N1.
What is the InChIKey of 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate?
The InChIKey is OFZNIGKNOUEQMB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-19-10(16)4-5-11(17)20-7-6-13-12(18)8-2-3-9(15)14-8/h4-5,8H,2-3,6-7H2,1H3,(H,13,18)(H,14,15)/b5-4+.
What are the key properties of 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate has a molecular weight of 284.27 g/mol, XLogP of -1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126495729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).