(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H21NO3 — CID 9057232

IUPAC(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)Oc3cc(C)ccc3C)CC2=O)c1
InChIInChI=1S/C20H21NO3/c1-13-5-4-6-17(9-13)21-12-16(11-19(21)22)20(23)24-18-10-14(2)7-8-15(18)3/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyNBYIASKLTULOKT-INIZCTEOSA-N
MW323.39 g/mol
LogP3.57
Rot. Bonds3

About (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057232) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057232
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@@H](C(=O)Oc3cc(C)ccc3C)CC2=O)c1
InChIInChI=1S/C20H21NO3/c1-13-5-4-6-17(9-13)21-12-16(11-19(21)22)20(23)24-18-10-14(2)7-8-15(18)3/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyNBYIASKLTULOKT-INIZCTEOSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056899
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
(2,5-dimethylphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057285
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40793618
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
(2-chlorophenyl) (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057079
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98214839

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057232) is (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@@H](C(=O)Oc3cc(C)ccc3C)CC2=O)c1.
What is the InChIKey of (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NBYIASKLTULOKT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-5-4-6-17(9-13)21-12-16(11-19(21)22)20(23)24-18-10-14(2)7-8-15(18)3/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).