[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H21NO4 — CID 8923013

IUPAC[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC[C@@H](C)c1ccc(OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-4-13(2)15-9-11-16(12-10-15)26-21(25)14(3)22-19(23)17-7-5-6-8-18(17)20(22)24/h5-14H,4H2,1-3H3/t13-,14+/m1/s1
InChIKeyNPYHTGJRTFLHBQ-KGLIPLIRSA-N
MW351.40 g/mol
LogP3.79
Rot. Bonds5

About [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8923013) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8923013
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC[C@@H](C)c1ccc(OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-4-13(2)15-9-11-16(12-10-15)26-21(25)14(3)22-19(23)17-7-5-6-8-18(17)20(22)24/h5-14H,4H2,1-3H3/t13-,14+/m1/s1
InChIKeyNPYHTGJRTFLHBQ-KGLIPLIRSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926289
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597820
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3421526
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926839
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8923013) is [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is CC[C@@H](C)c1ccc(OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NPYHTGJRTFLHBQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-13(2)15-9-11-16(12-10-15)26-21(25)14(3)22-19(23)17-7-5-6-8-18(17)20(22)24/h5-14H,4H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 351.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8923013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).