2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione

C21H25N3O4 — CID 20640031

IUPAC2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C([C@@H]1CCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIInChI=1S/C21H25N3O4/c25-18(23-13-5-9-17(23)21(28)22-11-3-4-12-22)10-6-14-24-19(26)15-7-1-2-8-16(15)20(24)27/h1-2,7-8,17H,3-6,9-14H2/t17-/m0/s1
InChIKeyBEAYGOWKDUZQKY-KRWDZBQOSA-N
MW383.45 g/mol
LogP1.68
Rot. Bonds5

About 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione

2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 20640031) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID20640031
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C([C@@H]1CCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIInChI=1S/C21H25N3O4/c25-18(23-13-5-9-17(23)21(28)22-11-3-4-12-22)10-6-14-24-19(26)15-7-1-2-8-16(15)20(24)27/h1-2,7-8,17H,3-6,9-14H2/t17-/m0/s1
InChIKeyBEAYGOWKDUZQKY-KRWDZBQOSA-N
XLogP1.68
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione (CID 20640031) is 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione is O=C([C@@H]1CCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O)N1CCCC1.
What is the InChIKey of 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is BEAYGOWKDUZQKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-18(23-13-5-9-17(23)21(28)22-11-3-4-12-22)10-6-14-24-19(26)15-7-1-2-8-16(15)20(24)27/h1-2,7-8,17H,3-6,9-14H2/t17-/m0/s1.
What are the key properties of 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 20640031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).