2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione

C18H22N2O3 — CID 118729479

IUPAC2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione
SMILESCC[C@@H](C)[C@@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-3-12(2)15(18(23)19-10-6-7-11-19)20-16(21)13-8-4-5-9-14(13)17(20)22/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyXUYOYMVRCKSTFU-DOMZBBRYSA-N
MW314.38 g/mol
LogP2.32
Rot. Bonds4

About 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione

2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione (PubChem CID 118729479) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione
PubChem CID118729479
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione
SMILESCC[C@@H](C)[C@@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-3-12(2)15(18(23)19-10-6-7-11-19)20-16(21)13-8-4-5-9-14(13)17(20)22/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyXUYOYMVRCKSTFU-DOMZBBRYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thalidomide
CID 5426
N-Methylphthalimide
CID 11074
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
CID 25102845
(R)-Thalidomide
CID 75792
N,N,N',N'-Tetraethylphthalamide
CID 66526
2-Phthalimidopropionic acid
CID 86884
N-(2-Methylallyl)-phthalimide
CID 231838

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione (CID 118729479) is 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione is CC[C@@H](C)[C@@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione?
The InChIKey is XUYOYMVRCKSTFU-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-12(2)15(18(23)19-10-6-7-11-19)20-16(21)13-8-4-5-9-14(13)17(20)22/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione?
2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 118729479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).