methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate

C17H22N2O5 — CID 17202291

IUPACmethyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H22N2O5/c1-23-16(21)8-7-15(20)19-13-5-2-4-12(10-13)17(22)18-11-14-6-3-9-24-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,18,22)(H,19,20)
InChIKeyFRKJVWRQAIYDJN-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.49
Rot. Bonds7

About methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate

methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate (PubChem CID 17202291) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
PubChem CID17202291
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H22N2O5/c1-23-16(21)8-7-15(20)19-13-5-2-4-12(10-13)17(22)18-11-14-6-3-9-24-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,18,22)(H,19,20)
InChIKeyFRKJVWRQAIYDJN-UHFFFAOYSA-N
XLogP1.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 42580218
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-[[2-(2-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54817562
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202307
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
N-(oxolan-2-ylmethyl)-3-[(3-propan-2-yloxybenzoyl)amino]benzamide
CID 17202413
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
N-(oxolan-2-ylmethyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17202238

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate?
The IUPAC name of methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate (CID 17202291) is methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate is COC(=O)CCC(=O)Nc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate?
The InChIKey is FRKJVWRQAIYDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-23-16(21)8-7-15(20)19-13-5-2-4-12(10-13)17(22)18-11-14-6-3-9-24-14/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,18,22)(H,19,20).
What are the key properties of methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate?
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate has a molecular weight of 334.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate is sourced from PubChem (CID 17202291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).