tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate

C25H29NO5 — CID 66651681

IUPACtert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N1C(=O)c2ccc(OCc3ccccc3)cc2C1=O)C(C)(C)C
InChIInChI=1S/C25H29NO5/c1-24(2,3)20(23(29)31-25(4,5)6)26-21(27)18-13-12-17(14-19(18)22(26)28)30-15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3/t20-/m1/s1
InChIKeyDRXFETZYOFNKLK-HXUWFJFHSA-N
MW423.51 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate

tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate (PubChem CID 66651681) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate
PubChem CID66651681
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N1C(=O)c2ccc(OCc3ccccc3)cc2C1=O)C(C)(C)C
InChIInChI=1S/C25H29NO5/c1-24(2,3)20(23(29)31-25(4,5)6)26-21(27)18-13-12-17(14-19(18)22(26)28)30-15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3/t20-/m1/s1
InChIKeyDRXFETZYOFNKLK-HXUWFJFHSA-N
XLogP4.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
5-(benzyloxy)-1H-isoindole-1,3(2H)-dione
CID 10682287
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
3-[6-[[(2R)-1-[(4-tert-butylphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501107
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514
2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
2,5-dimethylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2193449
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
[5-(4-methylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 753410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate (CID 66651681) is tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate is CC(C)(C)OC(=O)[C@@H](N1C(=O)c2ccc(OCc3ccccc3)cc2C1=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate?
The InChIKey is DRXFETZYOFNKLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29NO5/c1-24(2,3)20(23(29)31-25(4,5)6)26-21(27)18-13-12-17(14-19(18)22(26)28)30-15-16-10-8-7-9-11-16/h7-14,20H,15H2,1-6H3/t20-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate?
tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate has a molecular weight of 423.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-dioxo-5-phenylmethoxyisoindol-2-yl)-3,3-dimethylbutanoate is sourced from PubChem (CID 66651681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).