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

C19H18N2O4 — CID 7308281

IUPAC(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(C[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C)cc1
InChIInChI=1S/C19H18N2O4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)20(19(17)23)15-7-9-16(10-8-15)21(24)25/h3-10,13,17H,11H2,1-2H3/t13-,17+/m0/s1
InChIKeyJXRZPDQEFJDIHE-SUMWQHHRSA-N
MW338.36 g/mol
LogP3.27
Rot. Bonds4

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

(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 7308281) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID7308281
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(C[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C)cc1
InChIInChI=1S/C19H18N2O4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)20(19(17)23)15-7-9-16(10-8-15)21(24)25/h3-10,13,17H,11H2,1-2H3/t13-,17+/m0/s1
InChIKeyJXRZPDQEFJDIHE-SUMWQHHRSA-N
XLogP3.27
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 768937
(3S,4S)-3-methyl-4-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1108196
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124722234
(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-quinolin-2-ylpyrrolidine-2,5-dione
CID 738132
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(2S,6R,7S)-7-(4-methylphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390602
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 7308281) is (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is Cc1ccc(C[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C)cc1.
What is the InChIKey of (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is JXRZPDQEFJDIHE-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)20(19(17)23)15-7-9-16(10-8-15)21(24)25/h3-10,13,17H,11H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 338.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7308281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).