(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C20H21NO3 — CID 9056820

IUPAC(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1C
InChIInChI=1S/C20H21NO3/c1-14-8-9-18(10-15(14)2)24-20(23)17-11-19(22)21(13-17)12-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3/t17-/m1/s1
InChIKeyNTCZOYCTVWNBQX-QGZVFWFLSA-N
MW323.39 g/mol
LogP3.26
Rot. Bonds4

About (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate

(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056820) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID9056820
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1C
InChIInChI=1S/C20H21NO3/c1-14-8-9-18(10-15(14)2)24-20(23)17-11-19(22)21(13-17)12-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3/t17-/m1/s1
InChIKeyNTCZOYCTVWNBQX-QGZVFWFLSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.26
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

phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8765157
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
(4-methylphenyl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42997190
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057540
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
(3R)-1-benzyl-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502392
(3S)-1-benzyl-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502393
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 9056820) is (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NTCZOYCTVWNBQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-9-18(10-15(14)2)24-20(23)17-11-19(22)21(13-17)12-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).