[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate

C12H18N2O6 — CID 130186959

IUPAC[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
SMILESCC(=O)ON1C(=O)CC(CNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H18N2O6/c1-7(15)20-14-9(16)5-8(10(14)17)6-13-11(18)19-12(2,3)4/h8H,5-6H2,1-4H3,(H,13,18)
InChIKeyQCIJXCKAODBEKG-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.36
Rot. Bonds3

About [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate (PubChem CID 130186959) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate.

Molecular Properties

Compound Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
PubChem CID130186959
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
SMILESCC(=O)ON1C(=O)CC(CNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H18N2O6/c1-7(15)20-14-9(16)5-8(10(14)17)6-13-11(18)19-12(2,3)4/h8H,5-6H2,1-4H3,(H,13,18)
InChIKeyQCIJXCKAODBEKG-UHFFFAOYSA-N
XLogP0.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(3S)-2-oxoazetidin-3-yl]methyl]carbamate
CID 125489322
tert-butyl N-[(2-oxopyrrolidin-3-yl)methyl]carbamate
CID 105467597
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
tert-butyl N-[[(1R,2S)-2-acetylcyclopropyl]methyl]carbamate
CID 143403345
tert-butyl N-[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 122525492
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875
(2,5-dioxopyrrolidin-1-yl) 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 140966749
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-oxopropanoate;methane
CID 160865299
tert-butyl N-[[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]phenyl]methyl]carbamate
CID 110457776
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
CID 122671299

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate?
The IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate (CID 130186959) is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate.
What is the SMILES notation for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate?
The canonical SMILES for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate is CC(=O)ON1C(=O)CC(CNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate?
The InChIKey is QCIJXCKAODBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-7(15)20-14-9(16)5-8(10(14)17)6-13-11(18)19-12(2,3)4/h8H,5-6H2,1-4H3,(H,13,18).
What are the key properties of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate?
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate has a molecular weight of 286.28 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate is sourced from PubChem (CID 130186959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).