ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate

C21H29N3O4 — CID 113186096

IUPACethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-4-28-21(27)23-9-7-17(8-10-23)22-20(26)16-12-19(25)24(13-16)18-11-14(2)5-6-15(18)3/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,22,26)
InChIKeyPWQRJOYQLFEOKR-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.39
Rot. Bonds4

About ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 113186096) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID113186096
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-4-28-21(27)23-9-7-17(8-10-23)22-20(26)16-12-19(25)24(13-16)18-11-14(2)5-6-15(18)3/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,22,26)
InChIKeyPWQRJOYQLFEOKR-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113185977
ethyl 4-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46581539
ethyl 4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47051761
ethyl 4-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 55575078
ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113192400
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 54792505
(3S)-N-cyclohexyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220443
N-cyclooctyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152206
N-cyclohexyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160138
N-(4-aminocyclohexyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119476469
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 113186096) is ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)CC1.
What is the InChIKey of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is PWQRJOYQLFEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-28-21(27)23-9-7-17(8-10-23)22-20(26)16-12-19(25)24(13-16)18-11-14(2)5-6-15(18)3/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113186096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).