butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate

C24H29N3O4 — CID 7543540

IUPACbutyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-5-12-31-23(29)18-7-9-19(10-8-18)25-24(30)26-20-14-22(28)27(15-20)21-11-6-16(2)17(3)13-21/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H2,25,26,30)/t20-/m1/s1
InChIKeyWUTQWLFYQXUYRI-HXUWFJFHSA-N
MW423.51 g/mol
LogP4.19
Rot. Bonds7

About butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate

butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 7543540) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID7543540
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebutyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-5-12-31-23(29)18-7-9-19(10-8-18)25-24(30)26-20-14-22(28)27(15-20)21-11-6-16(2)17(3)13-21/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H2,25,26,30)/t20-/m1/s1
InChIKeyWUTQWLFYQXUYRI-HXUWFJFHSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548244
butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7547371
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9056132
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543479
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548237
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-(4-anilinophenyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969649
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43969606
1-(3,4-dichlorophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543572
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (CID 7543540) is butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1.
What is the InChIKey of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is WUTQWLFYQXUYRI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-5-12-31-23(29)18-7-9-19(10-8-18)25-24(30)26-20-14-22(28)27(15-20)21-11-6-16(2)17(3)13-21/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H2,25,26,30)/t20-/m1/s1.
What are the key properties of butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate has a molecular weight of 423.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 7543540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).