(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C21H21NO4 — CID 22748100

IUPAC(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1cccc(COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21NO4/c1-13(2)18(21(25)26-12-15-8-6-7-14(3)11-15)22-19(23)16-9-4-5-10-17(16)20(22)24/h4-11,13,18H,12H2,1-3H3/t18-/m1/s1
InChIKeyJXELPNDZKIFBEM-GOSISDBHSA-N
MW351.40 g/mol
LogP3.36
Rot. Bonds5

About (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748100) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748100
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1cccc(COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21NO4/c1-13(2)18(21(25)26-12-15-8-6-7-14(3)11-15)22-19(23)16-9-4-5-10-17(16)20(22)24/h4-11,13,18H,12H2,1-3H3/t18-/m1/s1
InChIKeyJXELPNDZKIFBEM-GOSISDBHSA-N
XLogP3.36
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 ≤ 53.36
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-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806
(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
CID 73229058
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748001
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748067
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748100) is (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is Cc1cccc(COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is JXELPNDZKIFBEM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(2)18(21(25)26-12-15-8-6-7-14(3)11-15)22-19(23)16-9-4-5-10-17(16)20(22)24/h4-11,13,18H,12H2,1-3H3/t18-/m1/s1.
What are the key properties of (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 351.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).