3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione

C23H40N2O3 — CID 134402061

IUPAC3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)C1CC(=O)N(CCCCCCC(=O)N2CC[C@H](C(C)(C)C)C2)C1=O
InChIInChI=1S/C23H40N2O3/c1-22(2,3)17-12-14-24(16-17)19(26)11-9-7-8-10-13-25-20(27)15-18(21(25)28)23(4,5)6/h17-18H,7-16H2,1-6H3/t17-,18?/m0/s1
InChIKeyFVLRUYOAOTXLHU-ZENAZSQFSA-N
MW392.58 g/mol
LogP4.25
Rot. Bonds7

About 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione

3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione (PubChem CID 134402061) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
PubChem CID134402061
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)C1CC(=O)N(CCCCCCC(=O)N2CC[C@H](C(C)(C)C)C2)C1=O
InChIInChI=1S/C23H40N2O3/c1-22(2,3)17-12-14-24(16-17)19(26)11-9-7-8-10-13-25-20(27)15-18(21(25)28)23(4,5)6/h17-18H,7-16H2,1-6H3/t17-,18?/m0/s1
InChIKeyFVLRUYOAOTXLHU-ZENAZSQFSA-N
XLogP4.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione (CID 134402061) is 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione is CC(C)(C)C1CC(=O)N(CCCCCCC(=O)N2CC[C@H](C(C)(C)C)C2)C1=O.
What is the InChIKey of 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione?
The InChIKey is FVLRUYOAOTXLHU-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-22(2,3)17-12-14-24(16-17)19(26)11-9-7-8-10-13-25-20(27)15-18(21(25)28)23(4,5)6/h17-18H,7-16H2,1-6H3/t17-,18?/m0/s1.
What are the key properties of 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione?
3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione has a molecular weight of 392.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134402061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).