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

C20H21F2N3O4 — CID 25102845

IUPAC2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIInChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1
InChIKeyZSXNPAWXICXNGZ-HNNXBMFYSA-N
MW405.40 g/mol
LogP1.53
Rot. Bonds4

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

2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 25102845) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID25102845
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIInChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1
InChIKeyZSXNPAWXICXNGZ-HNNXBMFYSA-N
XLogP1.53
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.53
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-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 25102845) is 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C([C@@H]1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1.
What is the InChIKey of 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is ZSXNPAWXICXNGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1.
What are the key properties of 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 405.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 25102845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).