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

C10H14N2O4 — CID 167836434

IUPACmethyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CNC(=O)C1
InChIInChI=1S/C10H14N2O4/c1-16-9(14)3-2-4-11-10(15)7-5-8(13)12-6-7/h2-3,7H,4-6H2,1H3,(H,11,15)(H,12,13)/b3-2+/t7-/m0/s1
InChIKeyDZUBSGOPCRGSKR-AIYRYJHASA-N
MW226.23 g/mol
LogP-1.03
Rot. Bonds4

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

methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate (PubChem CID 167836434) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate
PubChem CID167836434
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CNC(=O)C1
InChIInChI=1S/C10H14N2O4/c1-16-9(14)3-2-4-11-10(15)7-5-8(13)12-6-7/h2-3,7H,4-6H2,1H3,(H,11,15)(H,12,13)/b3-2+/t7-/m0/s1
InChIKeyDZUBSGOPCRGSKR-AIYRYJHASA-N
XLogP-1.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
methyl (E)-3-(2-oxopyrrolidin-3-yl)prop-2-enoate
CID 68767701
Methyl 3-(2-oxopyrrolidin-3-yl)prop-2-enoate
CID 68767704
methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
CID 118667804
methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
CID 129179201
methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 135137858
Methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate
CID 141185038
methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 146387572
dimethyl (Z)-but-2-enedioate;pyrrolidin-2-one
CID 174540881
Methyl 2-methyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]but-2-enoate
CID 103728189
Methyl 4-(3-carbamoylpyrrolidin-1-yl)-2-methylbut-2-enoate
CID 103728218
ethyl (E)-4-(3-carbamoylpyrrolidin-1-yl)but-2-enoate
CID 105552164

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate (CID 167836434) is methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@@H]1CNC(=O)C1.
What is the InChIKey of methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate?
The InChIKey is DZUBSGOPCRGSKR-AIYRYJHASA-N. The full InChI is InChI=1S/C10H14N2O4/c1-16-9(14)3-2-4-11-10(15)7-5-8(13)12-6-7/h2-3,7H,4-6H2,1H3,(H,11,15)(H,12,13)/b3-2+/t7-/m0/s1.
What are the key properties of methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate has a molecular weight of 226.23 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 167836434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).