(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate

C27H32N2O4 — CID 57390836

IUPAC(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)N1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C27H32N2O4/c1-19(2)28-14-8-11-21(17-28)18-33-27(32)23-12-6-7-13-24(23)29-25(30)16-22(26(29)31)15-20-9-4-3-5-10-20/h3-7,9-10,12-13,19,21-22H,8,11,14-18H2,1-2H3
InChIKeyOEGVJZFGLYQAFE-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.09
Rot. Bonds7

About (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate

(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 57390836) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID57390836
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)N1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C27H32N2O4/c1-19(2)28-14-8-11-21(17-28)18-33-27(32)23-12-6-7-13-24(23)29-25(30)16-22(26(29)31)15-20-9-4-3-5-10-20/h3-7,9-10,12-13,19,21-22H,8,11,14-18H2,1-2H3
InChIKeyOEGVJZFGLYQAFE-UHFFFAOYSA-N
XLogP4.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.09
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 (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 57390836) is (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate is CC(C)N1CCCC(COC(=O)c2ccccc2N2C(=O)CC(Cc3ccccc3)C2=O)C1.
What is the InChIKey of (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is OEGVJZFGLYQAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19(2)28-14-8-11-21(17-28)18-33-27(32)23-12-6-7-13-24(23)29-25(30)16-22(26(29)31)15-20-9-4-3-5-10-20/h3-7,9-10,12-13,19,21-22H,8,11,14-18H2,1-2H3.
What are the key properties of (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate?
(1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 448.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpiperidin-3-yl)methyl 2-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 57390836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).