methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate

C17H22N2O5 — CID 42580218

IUPACmethyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H22N2O5/c1-23-16(21)9-8-15(20)19-13-6-4-12(5-7-13)17(22)18-11-14-3-2-10-24-14/h4-7,14H,2-3,8-11H2,1H3,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKeyFCWQMIZFCZEEGY-AWEZNQCLSA-N
MW334.37 g/mol
LogP1.49
Rot. Bonds7

About methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate

methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate (PubChem CID 42580218) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
PubChem CID42580218
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H22N2O5/c1-23-16(21)9-8-15(20)19-13-6-4-12(5-7-13)17(22)18-11-14-3-2-10-24-14/h4-7,14H,2-3,8-11H2,1H3,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKeyFCWQMIZFCZEEGY-AWEZNQCLSA-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

Analyze methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate with MolForge

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Related Compounds

4-(butanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1292661
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
CID 17202291
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
propyl 4-oxo-4-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17205975
methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
4-[3-(4-aminophenyl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54795337
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
4-(2,2-dimethylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 3540035
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
4-[[2-(3,5-dimethylanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54813138

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate (CID 42580218) is methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate is COC(=O)CCC(=O)Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate?
The InChIKey is FCWQMIZFCZEEGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-23-16(21)9-8-15(20)19-13-6-4-12(5-7-13)17(22)18-11-14-3-2-10-24-14/h4-7,14H,2-3,8-11H2,1H3,(H,18,22)(H,19,20)/t14-/m0/s1.
What are the key properties of methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate?
methyl 4-oxo-4-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]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-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate is sourced from PubChem (CID 42580218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).