methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate

C20H20N2O6 — CID 6501492

IUPACmethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O6/c1-25-20(24)14-2-4-16(22-6-8-26-9-7-22)15(10-14)21-19(23)13-3-5-17-18(11-13)28-12-27-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,23)
InChIKeyBGQKQLDGELKCEV-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate

methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate (PubChem CID 6501492) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate
PubChem CID6501492
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namemethyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H20N2O6/c1-25-20(24)14-2-4-16(22-6-8-26-9-7-22)15(10-14)21-19(23)13-3-5-17-18(11-13)28-12-27-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,23)
InChIKeyBGQKQLDGELKCEV-UHFFFAOYSA-N
XLogP2.29
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 785868
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CID 647869
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CID 3238214
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CID 137348519
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CID 670756
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CID 952843
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate (CID 6501492) is methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
The InChIKey is BGQKQLDGELKCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-25-20(24)14-2-4-16(22-6-8-26-9-7-22)15(10-14)21-19(23)13-3-5-17-18(11-13)28-12-27-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,23).
What are the key properties of methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate?
methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate has a molecular weight of 384.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxole-5-carbonylamino)-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 6501492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).