methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate

C16H18N2O6 — CID 178077116

IUPACmethyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCOCC2)c(C2OC=CO2)c1
InChIInChI=1S/C16H18N2O6/c1-21-14(19)11-2-3-13(12(10-11)15-23-8-9-24-15)17-16(20)18-4-6-22-7-5-18/h2-3,8-10,15H,4-7H2,1H3,(H,17,20)
InChIKeyQHUDDPHTMPRDNK-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate

methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate (PubChem CID 178077116) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate
PubChem CID178077116
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namemethyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCOCC2)c(C2OC=CO2)c1
InChIInChI=1S/C16H18N2O6/c1-21-14(19)11-2-3-13(12(10-11)15-23-8-9-24-15)17-16(20)18-4-6-22-7-5-18/h2-3,8-10,15H,4-7H2,1H3,(H,17,20)
InChIKeyQHUDDPHTMPRDNK-UHFFFAOYSA-N
XLogP1.85
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate?
The IUPAC name of methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate (CID 178077116) is methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)N2CCOCC2)c(C2OC=CO2)c1.
What is the InChIKey of methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate?
The InChIKey is QHUDDPHTMPRDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-21-14(19)11-2-3-13(12(10-11)15-23-8-9-24-15)17-16(20)18-4-6-22-7-5-18/h2-3,8-10,15H,4-7H2,1H3,(H,17,20).
What are the key properties of methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate?
methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate has a molecular weight of 334.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxol-2-yl)-4-(morpholine-4-carbonylamino)benzoate is sourced from PubChem (CID 178077116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).