methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate

C12H18N2O4 — CID 129179201

IUPACmethyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
SMILESCCN1CC(C(=O)NC/C=C/C(=O)OC)CC1=O
InChIInChI=1S/C12H18N2O4/c1-3-14-8-9(7-10(14)15)12(17)13-6-4-5-11(16)18-2/h4-5,9H,3,6-8H2,1-2H3,(H,13,17)/b5-4+
InChIKeyFRMOMAJTHNXHHT-SNAWJCMRSA-N
MW254.29 g/mol
LogP-0.30
Rot. Bonds5

About methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate (PubChem CID 129179201) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
PubChem CID129179201
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
SMILESCCN1CC(C(=O)NC/C=C/C(=O)OC)CC1=O
InChIInChI=1S/C12H18N2O4/c1-3-14-8-9(7-10(14)15)12(17)13-6-4-5-11(16)18-2/h4-5,9H,3,6-8H2,1-2H3,(H,13,17)/b5-4+
InChIKeyFRMOMAJTHNXHHT-SNAWJCMRSA-N
XLogP-0.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate (CID 129179201) is methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate is CCN1CC(C(=O)NC/C=C/C(=O)OC)CC1=O.
What is the InChIKey of methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate?
The InChIKey is FRMOMAJTHNXHHT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-14-8-9(7-10(14)15)12(17)13-6-4-5-11(16)18-2/h4-5,9H,3,6-8H2,1-2H3,(H,13,17)/b5-4+.
What are the key properties of methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate has a molecular weight of 254.29 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 129179201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).