(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate

C20H27NO4 — CID 123863839

IUPAC(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)ON1C(=O)c2ccccc2C1=O)C(C)(C)C
InChIInChI=1S/C20H27NO4/c1-18(2,3)12-20(7,19(4,5)6)17(24)25-21-15(22)13-10-8-9-11-14(13)16(21)23/h8-11H,12H2,1-7H3
InChIKeyUXLKPNLAROIJSQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.23
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate

(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123863839) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123863839
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)ON1C(=O)c2ccccc2C1=O)C(C)(C)C
InChIInChI=1S/C20H27NO4/c1-18(2,3)12-20(7,19(4,5)6)17(24)25-21-15(22)13-10-8-9-11-14(13)16(21)23/h8-11H,12H2,1-7H3
InChIKeyUXLKPNLAROIJSQ-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 168720333
3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155129067
(1,3-dioxoisoindol-2-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176989880
(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
CID 132571998
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
2-(1,3-dioxoisoindol-2-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9017592
2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
CID 72793355
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123863839) is (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)ON1C(=O)c2ccccc2C1=O)C(C)(C)C.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is UXLKPNLAROIJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-18(2,3)12-20(7,19(4,5)6)17(24)25-21-15(22)13-10-8-9-11-14(13)16(21)23/h8-11H,12H2,1-7H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 345.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123863839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).