(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H25NO3 — CID 5138489

IUPAC(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)Oc3ccc(C(C)(C)C)cc3)CC2=O)cc1
InChIInChI=1S/C22H25NO3/c1-15-5-9-18(10-6-15)23-14-16(13-20(23)24)21(25)26-19-11-7-17(8-12-19)22(2,3)4/h5-12,16H,13-14H2,1-4H3
InChIKeyBLBFNKHSCVAMNV-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.25
Rot. Bonds3

About (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 5138489) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID5138489
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)Oc3ccc(C(C)(C)C)cc3)CC2=O)cc1
InChIInChI=1S/C22H25NO3/c1-15-5-9-18(10-6-15)23-14-16(13-20(23)24)21(25)26-19-11-7-17(8-12-19)22(2,3)4/h5-12,16H,13-14H2,1-4H3
InChIKeyBLBFNKHSCVAMNV-UHFFFAOYSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.25
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-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 43059386
(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057631
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 5138489) is (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)Oc3ccc(C(C)(C)C)cc3)CC2=O)cc1.
What is the InChIKey of (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BLBFNKHSCVAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-5-9-18(10-6-15)23-14-16(13-20(23)24)21(25)26-19-11-7-17(8-12-19)22(2,3)4/h5-12,16H,13-14H2,1-4H3.
What are the key properties of (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 5138489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).