(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H21NO4 — CID 8926839

IUPAC(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)c1ccc(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-13(2)16-10-8-15(9-11-16)12-26-21(25)14(3)22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1
InChIKeyUWOIDFQEHYQKCX-CQSZACIVSA-N
MW351.40 g/mol
LogP3.54
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926839) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926839
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)c1ccc(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-13(2)16-10-8-15(9-11-16)12-26-21(25)14(3)22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1
InChIKeyUWOIDFQEHYQKCX-CQSZACIVSA-N
XLogP3.54
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 ≤ 53.54
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

(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
2-(1,3-dioxoisoindol-2-yl)-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 2926881
(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 9095643
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
naphthalen-1-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597031
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926839) is (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C)c1ccc(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UWOIDFQEHYQKCX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(2)16-10-8-15(9-11-16)12-26-21(25)14(3)22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 351.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).