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

C25H22ClN3O3 — CID 138487915

IUPAC1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile
SMILESC[C@H](C(=O)N1[C@H](c2cccc(Cl)c2)CC[C@@H]1C1(C#N)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22ClN3O3/c1-15(28-23(31)18-7-2-3-8-19(18)24(28)32)22(30)29-20(16-5-4-6-17(26)13-16)9-10-21(29)25(14-27)11-12-25/h2-8,13,15,20-21H,9-12H2,1H3/t15-,20+,21-/m1/s1
InChIKeyXOXWDPQPVBPSOD-GQWLDOHISA-N
MW447.92 g/mol
LogP4.36
Rot. Bonds4

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

1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile (PubChem CID 138487915) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile
PubChem CID138487915
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile
SMILESC[C@H](C(=O)N1[C@H](c2cccc(Cl)c2)CC[C@@H]1C1(C#N)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22ClN3O3/c1-15(28-23(31)18-7-2-3-8-19(18)24(28)32)22(30)29-20(16-5-4-6-17(26)13-16)9-10-21(29)25(14-27)11-12-25/h2-8,13,15,20-21H,9-12H2,1H3/t15-,20+,21-/m1/s1
InChIKeyXOXWDPQPVBPSOD-GQWLDOHISA-N
XLogP4.36
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile (CID 138487915) is 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile is C[C@H](C(=O)N1[C@H](c2cccc(Cl)c2)CC[C@@H]1C1(C#N)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is XOXWDPQPVBPSOD-GQWLDOHISA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-15(28-23(31)18-7-2-3-8-19(18)24(28)32)22(30)29-20(16-5-4-6-17(26)13-16)9-10-21(29)25(14-27)11-12-25/h2-8,13,15,20-21H,9-12H2,1H3/t15-,20+,21-/m1/s1.
What are the key properties of 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile?
1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 447.92 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 138487915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).