(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate

C21H21NO3 — CID 43059386

IUPAC(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)cc1
InChIInChI=1S/C21H21NO3/c1-14-5-9-19(10-6-14)25-21(24)17-12-20(23)22(13-17)18-8-7-15-3-2-4-16(15)11-18/h5-11,17H,2-4,12-13H2,1H3
InChIKeyKSDJHZFVHJUXIN-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.44
Rot. Bonds3

About (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate

(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 43059386) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID43059386
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)cc1
InChIInChI=1S/C21H21NO3/c1-14-5-9-19(10-6-14)25-21(24)17-12-20(23)22(13-17)18-8-7-15-3-2-4-16(15)11-18/h5-11,17H,2-4,12-13H2,1H3
InChIKeyKSDJHZFVHJUXIN-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.44
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

(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
2-hydroxyethyl (3R)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 97185349
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 71897715
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 71897607
1-(2,3-dihydro-1H-inden-5-yl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154255
(3S)-1-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838721
(4-methoxyphenyl) 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43044149
(4-phenylphenyl) (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056799

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate (CID 43059386) is (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(OC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)cc1.
What is the InChIKey of (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KSDJHZFVHJUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-5-9-19(10-6-14)25-21(24)17-12-20(23)22(13-17)18-8-7-15-3-2-4-16(15)11-18/h5-11,17H,2-4,12-13H2,1H3.
What are the key properties of (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate?
(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 43059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).