tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate

C32H40N2O5 — CID 19705454

IUPACtert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
SMILESCC(C)CC1(C(CCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
InChIInChI=1S/C32H40N2O5/c1-22(2)21-32(17-20-33(30(32)38)18-15-23-11-7-6-8-12-23)26(29(37)39-31(3,4)5)16-19-34-27(35)24-13-9-10-14-25(24)28(34)36/h6-14,22,26H,15-21H2,1-5H3
InChIKeyFXNJLVFBYVOYBW-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.14
Rot. Bonds10

About tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate

tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate (PubChem CID 19705454) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
PubChem CID19705454
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Nametert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
SMILESCC(C)CC1(C(CCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
InChIInChI=1S/C32H40N2O5/c1-22(2)21-32(17-20-33(30(32)38)18-15-23-11-7-6-8-12-23)26(29(37)39-31(3,4)5)16-19-34-27(35)24-13-9-10-14-25(24)28(34)36/h6-14,22,26H,15-21H2,1-5H3
InChIKeyFXNJLVFBYVOYBW-UHFFFAOYSA-N
XLogP5.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
The IUPAC name of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate (CID 19705454) is tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate.
What is the SMILES notation for tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
The canonical SMILES for tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate is CC(C)CC1(C(CCN2C(=O)c3ccccc3C2=O)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
The InChIKey is FXNJLVFBYVOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-22(2)21-32(17-20-33(30(32)38)18-15-23-11-7-6-8-12-23)26(29(37)39-31(3,4)5)16-19-34-27(35)24-13-9-10-14-25(24)28(34)36/h6-14,22,26H,15-21H2,1-5H3.
What are the key properties of tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate has a molecular weight of 532.68 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dioxoisoindol-2-yl)-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 19705454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).