methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate

C16H19ClN2O5 — CID 108943737

IUPACmethyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NCC2CCCO2)c1
InChIInChI=1S/C16H19ClN2O5/c1-23-16(22)10-4-5-12(17)13(7-10)19-15(21)8-14(20)18-9-11-3-2-6-24-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeySDNFAWDKBAFSSK-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.75
Rot. Bonds6

About methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate

methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate (PubChem CID 108943737) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
PubChem CID108943737
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Namemethyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NCC2CCCO2)c1
InChIInChI=1S/C16H19ClN2O5/c1-23-16(22)10-4-5-12(17)13(7-10)19-15(21)8-14(20)18-9-11-3-2-6-24-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeySDNFAWDKBAFSSK-UHFFFAOYSA-N
XLogP1.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
N'-(3-chloro-4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943710
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
methyl 4-chloro-3-[[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112886936
methyl 4-chloro-3-[[4-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112912534
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate (CID 108943737) is methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CC(=O)NCC2CCCO2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
The InChIKey is SDNFAWDKBAFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-23-16(22)10-4-5-12(17)13(7-10)19-15(21)8-14(20)18-9-11-3-2-6-24-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate has a molecular weight of 354.79 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108943737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).