2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile

C25H24ClN3O3 — CID 138487630

IUPAC2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C(=O)N1[C@H](C(C)(C)C#N)CC[C@H]1c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H24ClN3O3/c1-15(28-23(31)18-9-4-5-10-19(18)24(28)32)22(30)29-20(16-7-6-8-17(26)13-16)11-12-21(29)25(2,3)14-27/h4-10,13,15,20-21H,11-12H2,1-3H3/t15?,20-,21-/m0/s1
InChIKeyCOBHNPFIMPOXJI-LBTAZEDMSA-N
MW449.94 g/mol
LogP4.61
Rot. Bonds4

About 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile

2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 138487630) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID138487630
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C(=O)N1[C@H](C(C)(C)C#N)CC[C@H]1c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H24ClN3O3/c1-15(28-23(31)18-9-4-5-10-19(18)24(28)32)22(30)29-20(16-7-6-8-17(26)13-16)11-12-21(29)25(2,3)14-27/h4-10,13,15,20-21H,11-12H2,1-3H3/t15?,20-,21-/m0/s1
InChIKeyCOBHNPFIMPOXJI-LBTAZEDMSA-N
XLogP4.61
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199879
1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile
CID 138487915
2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 138487502
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
CID 134199746
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 134199845
ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
CID 138716103
(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid
CID 138487442
(2R)-N-[(3-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2457939
1-[1-[(2R,5S)-1-(2-aminopropanoyl)-5-(3-chlorophenyl)pyrrolidin-2-yl]ethyl]pyrrolidin-2-one
CID 138487607
(2R)-N-(3-chlorophenyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 31779050
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile (CID 138487630) is 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile is CC(C(=O)N1[C@H](C(C)(C)C#N)CC[C@H]1c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is COBHNPFIMPOXJI-LBTAZEDMSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-15(28-23(31)18-9-4-5-10-19(18)24(28)32)22(30)29-20(16-7-6-8-17(26)13-16)11-12-21(29)25(2,3)14-27/h4-10,13,15,20-21H,11-12H2,1-3H3/t15?,20-,21-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile has a molecular weight of 449.94 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 138487630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).