methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate

C16H18N2O3 — CID 2741318

IUPACmethyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1
InChIInChI=1S/C16H18N2O3/c1-20-16(19)14-12-13(17-6-2-3-7-17)4-5-15(14)18-8-10-21-11-9-18/h2-7,12H,8-11H2,1H3
InChIKeyNVPZYWKHECCTCO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate

methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate (PubChem CID 2741318) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate
PubChem CID2741318
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1
InChIInChI=1S/C16H18N2O3/c1-20-16(19)14-12-13(17-6-2-3-7-17)4-5-15(14)18-8-10-21-11-9-18/h2-7,12H,8-11H2,1H3
InChIKeyNVPZYWKHECCTCO-UHFFFAOYSA-N
XLogP2.10
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate?
The IUPAC name of methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate (CID 2741318) is methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate?
The canonical SMILES for methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate is COC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate?
The InChIKey is NVPZYWKHECCTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-16(19)14-12-13(17-6-2-3-7-17)4-5-15(14)18-8-10-21-11-9-18/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate?
methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate has a molecular weight of 286.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-5-pyrrol-1-ylbenzoate is sourced from PubChem (CID 2741318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).