(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

C13H18N2O6 — CID 140966749

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESC=C(CNC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O6/c1-8(7-14-12(19)20-13(2,3)4)11(18)21-15-9(16)5-6-10(15)17/h1,5-7H2,2-4H3,(H,14,19)
InChIKeyDYQBJZIPVSJGOH-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.67
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (PubChem CID 140966749) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
PubChem CID140966749
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESC=C(CNC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N2O6/c1-8(7-14-12(19)20-13(2,3)4)11(18)21-15-9(16)5-6-10(15)17/h1,5-7H2,2-4H3,(H,14,19)
InChIKeyDYQBJZIPVSJGOH-UHFFFAOYSA-N
XLogP0.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-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

(2,5-dioxopyrrolidin-1-yl) 2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 170201566
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 154803611
(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 148551899
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane
CID 160865299
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
CID 122671299
(2,5-dioxopyrrolidin-1-yl) (2R)-3-[[(2R)-3-(2,5-dioxopyrrolidin-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 99647968
bis(2,5-dioxopyrrolidin-1-yl) 2-methylidenepentanedioate
CID 10131928
(2,5-dioxopyrrolidin-1-yl) 3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 58193272
tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate
CID 123784488
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloroacetyl)amino]acetate
CID 131842713

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (CID 140966749) is (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is C=C(CNC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The InChIKey is DYQBJZIPVSJGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8(7-14-12(19)20-13(2,3)4)11(18)21-15-9(16)5-6-10(15)17/h1,5-7H2,2-4H3,(H,14,19).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 140966749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).