methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate

C13H15NO4 — CID 43823979

IUPACmethyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCOC2=O)cc1
InChIInChI=1S/C13H15NO4/c1-17-12(15)10-4-2-9(3-5-10)8-14-11-6-7-18-13(11)16/h2-5,11,14H,6-8H2,1H3
InChIKeySJRGLVAHJAMCPQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.88
Rot. Bonds4

About methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate

methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate (PubChem CID 43823979) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate
PubChem CID43823979
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCOC2=O)cc1
InChIInChI=1S/C13H15NO4/c1-17-12(15)10-4-2-9(3-5-10)8-14-11-6-7-18-13(11)16/h2-5,11,14H,6-8H2,1H3
InChIKeySJRGLVAHJAMCPQ-UHFFFAOYSA-N
XLogP0.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-(2-oxooxolan-3-yl)benzoate
CID 138963901
3-[(3,5-dimethoxyphenyl)methylamino]oxolan-2-one
CID 43824156
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
CID 80715814
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
CID 47066852

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate (CID 43823979) is methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCOC2=O)cc1.
What is the InChIKey of methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate?
The InChIKey is SJRGLVAHJAMCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-12(15)10-4-2-9(3-5-10)8-14-11-6-7-18-13(11)16/h2-5,11,14H,6-8H2,1H3.
What are the key properties of methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate?
methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate has a molecular weight of 249.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 43823979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).