(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C18H25N3O4 — CID 7734839

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C18H25N3O4/c1-13(2)20-18(24)19-11-14-5-7-15(8-6-14)17(23)25-12-16(22)21-9-3-4-10-21/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,20,24)
InChIKeyJKNDIMSXDBWRBI-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.67
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 7734839) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID7734839
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C18H25N3O4/c1-13(2)20-18(24)19-11-14-5-7-15(8-6-14)17(23)25-12-16(22)21-9-3-4-10-21/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,20,24)
InChIKeyJKNDIMSXDBWRBI-UHFFFAOYSA-N
XLogP1.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914867
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734832
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734834
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195508
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914880

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 7734839) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is JKNDIMSXDBWRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13(2)20-18(24)19-11-14-5-7-15(8-6-14)17(23)25-12-16(22)21-9-3-4-10-21/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,20,24).
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 347.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 7734839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).