2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione

C21H21N3O3 — CID 59202005

IUPAC2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione
SMILESC[C@@H](c1ccncc1)[C@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O3/c1-14(15-8-10-22-11-9-15)18(21(27)23-12-4-5-13-23)24-19(25)16-6-2-3-7-17(16)20(24)26/h2-3,6-11,14,18H,4-5,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyBUGSUIQOJRCNIB-KBXCAEBGSA-N
MW363.42 g/mol
LogP2.47
Rot. Bonds4

About 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione

2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione (PubChem CID 59202005) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione
PubChem CID59202005
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione
SMILESC[C@@H](c1ccncc1)[C@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O3/c1-14(15-8-10-22-11-9-15)18(21(27)23-12-4-5-13-23)24-19(25)16-6-2-3-7-17(16)20(24)26/h2-3,6-11,14,18H,4-5,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyBUGSUIQOJRCNIB-KBXCAEBGSA-N
XLogP2.47
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.47
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-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione (CID 59202005) is 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione is C[C@@H](c1ccncc1)[C@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione?
The InChIKey is BUGSUIQOJRCNIB-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(15-8-10-22-11-9-15)18(21(27)23-12-4-5-13-23)24-19(25)16-6-2-3-7-17(16)20(24)26/h2-3,6-11,14,18H,4-5,12-13H2,1H3/t14-,18+/m0/s1.
What are the key properties of 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione?
2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione has a molecular weight of 363.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-1-oxo-3-pyridin-4-yl-1-pyrrolidin-1-ylbutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 59202005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).