2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate

C13H22ClNO4 — CID 158531615

IUPAC2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(=O)CCC1=O.CC(C)C(C)Cl
InChIInChI=1S/C8H11NO4.C5H11Cl/c1-5(2)8(12)13-9-6(10)3-4-7(9)11;1-4(2)5(3)6/h5H,3-4H2,1-2H3;4-5H,1-3H3
InChIKeyHNLDAZFHDHXIER-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.52
Rot. Bonds3

About 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate

2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate (PubChem CID 158531615) has the molecular formula C13H22ClNO4 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
PubChem CID158531615
Molecular FormulaC13H22ClNO4
Molecular Weight291.78 g/mol
Exact Mass291.12
IUPAC Name2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(=O)CCC1=O.CC(C)C(C)Cl
InChIInChI=1S/C8H11NO4.C5H11Cl/c1-5(2)8(12)13-9-6(10)3-4-7(9)11;1-4(2)5(3)6/h5H,3-4H2,1-2H3;4-5H,1-3H3
InChIKeyHNLDAZFHDHXIER-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
CID 148858407
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 5-amino-2,4-dimethyl-3-oxopentanoate
CID 88872212
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 122671168
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate
CID 76674165

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate?
The IUPAC name of 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate (CID 158531615) is 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate.
What is the SMILES notation for 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate?
The canonical SMILES for 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate is CC(C)C(=O)ON1C(=O)CCC1=O.CC(C)C(C)Cl.
What is the InChIKey of 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate?
The InChIKey is HNLDAZFHDHXIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4.C5H11Cl/c1-5(2)8(12)13-9-6(10)3-4-7(9)11;1-4(2)5(3)6/h5H,3-4H2,1-2H3;4-5H,1-3H3.
What are the key properties of 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate?
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate has a molecular weight of 291.78 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate is sourced from PubChem (CID 158531615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).