[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate

C11H14BrNO7 — CID 90373552

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate
SMILESCC(C)C(OC(=O)CBr)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H14BrNO7/c1-6(2)10(18-9(16)5-12)19-11(17)20-13-7(14)3-4-8(13)15/h6,10H,3-5H2,1-2H3
InChIKeyMHTMRTCPXYRFOG-UHFFFAOYSA-N
MW352.14 g/mol
LogP1.12
Rot. Bonds5

About [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate

[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate (PubChem CID 90373552) has the molecular formula C11H14BrNO7 and a molecular weight of 352.14 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate
PubChem CID90373552
Molecular FormulaC11H14BrNO7
Molecular Weight352.14 g/mol
Exact Mass351.00
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate
SMILESCC(C)C(OC(=O)CBr)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H14BrNO7/c1-6(2)10(18-9(16)5-12)19-11(17)20-13-7(14)3-4-8(13)15/h6,10H,3-5H2,1-2H3
InChIKeyMHTMRTCPXYRFOG-UHFFFAOYSA-N
XLogP1.12
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
CID 140651778
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) 5-methoxypentan-2-yl carbonate
CID 175750111
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
CID 142757535
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-bromoacetyl)oxyethoxy]acetate
CID 162642529
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 3-propan-2-yloxypropanoate
CID 121263313

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate (CID 90373552) is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate is CC(C)C(OC(=O)CBr)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate?
The InChIKey is MHTMRTCPXYRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO7/c1-6(2)10(18-9(16)5-12)19-11(17)20-13-7(14)3-4-8(13)15/h6,10H,3-5H2,1-2H3.
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate?
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate has a molecular weight of 352.14 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 2-bromoacetate is sourced from PubChem (CID 90373552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).