(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione

C19H26N2O2 — CID 1230280

IUPAC(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1
InChIInChI=1S/C19H26N2O2/c1-12-7-9-15(10-8-12)21-18(22)11-17(19(21)23)20-16-6-4-5-13(2)14(16)3/h7-10,13-14,16-17,20H,4-6,11H2,1-3H3/t13-,14+,16+,17-/m0/s1
InChIKeyFICKTBOMIPGRMD-ABFRBSLYSA-N
MW314.43 g/mol
LogP3.04
Rot. Bonds3

About (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione

(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 1230280) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID1230280
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1
InChIInChI=1S/C19H26N2O2/c1-12-7-9-15(10-8-12)21-18(22)11-17(19(21)23)20-16-6-4-5-13(2)14(16)3/h7-10,13-14,16-17,20H,4-6,11H2,1-3H3/t13-,14+,16+,17-/m0/s1
InChIKeyFICKTBOMIPGRMD-ABFRBSLYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 1230280) is (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](N[C@@H]3CCC[C@H](C)[C@H]3C)C2=O)cc1.
What is the InChIKey of (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is FICKTBOMIPGRMD-ABFRBSLYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-7-9-15(10-8-12)21-18(22)11-17(19(21)23)20-16-6-4-5-13(2)14(16)3/h7-10,13-14,16-17,20H,4-6,11H2,1-3H3/t13-,14+,16+,17-/m0/s1.
What are the key properties of (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 314.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1230280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).