methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate

C17H24N2O3 — CID 118695822

IUPACmethyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(CN2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C17H24N2O3/c1-21-17(20)15-12-14(13-18-8-10-22-11-9-18)4-5-16(15)19-6-2-3-7-19/h4-5,12H,2-3,6-11,13H2,1H3
InChIKeyBPPWJSXZOBRHKW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.91
Rot. Bonds4

About methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate

methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 118695822) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID118695822
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(CN2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C17H24N2O3/c1-21-17(20)15-12-14(13-18-8-10-22-11-9-18)4-5-16(15)19-6-2-3-7-19/h4-5,12H,2-3,6-11,13H2,1H3
InChIKeyBPPWJSXZOBRHKW-UHFFFAOYSA-N
XLogP1.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
methyl 2-(hydroxymethyl)-4-(morpholin-4-ylmethyl)benzoate
CID 58137671
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
methyl 1-methyl-6-(morpholin-4-ylmethyl)-4,4-dioxo-4λ6,1,2-benzothiadiazine-3-carboxylate
CID 22397175
methyl 5-isocyano-2-morpholin-4-ylbenzoate
CID 140820727
methyl 2-methoxy-5-(morpholin-4-ylmethyl)pyridine-3-carboxylate
CID 67106461
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
1-(3-fluoro-4-piperidin-1-ylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 11718559
methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 55921387
methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163

Frequently Asked Questions

What is the IUPAC name of methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate (CID 118695822) is methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate is COC(=O)c1cc(CN2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is BPPWJSXZOBRHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-21-17(20)15-12-14(13-18-8-10-22-11-9-18)4-5-16(15)19-6-2-3-7-19/h4-5,12H,2-3,6-11,13H2,1H3.
What are the key properties of methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate?
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 304.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 118695822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).