methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate

C16H22N2O3 — CID 126482672

IUPACmethyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)cc1N1CCOCC1
InChIInChI=1S/C16H22N2O3/c1-20-16(19)14-5-4-13(17-6-2-3-7-17)12-15(14)18-8-10-21-11-9-18/h4-5,12H,2-3,6-11H2,1H3
InChIKeyGPXROISMAIHDBM-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds3

About methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate

methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate (PubChem CID 126482672) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate
PubChem CID126482672
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)cc1N1CCOCC1
InChIInChI=1S/C16H22N2O3/c1-20-16(19)14-5-4-13(17-6-2-3-7-17)12-15(14)18-8-10-21-11-9-18/h4-5,12H,2-3,6-11H2,1H3
InChIKeyGPXROISMAIHDBM-UHFFFAOYSA-N
XLogP1.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate (CID 126482672) is methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)cc1N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate?
The InChIKey is GPXROISMAIHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-16(19)14-5-4-13(17-6-2-3-7-17)12-15(14)18-8-10-21-11-9-18/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate?
methyl 2-morpholin-4-yl-4-pyrrolidin-1-ylbenzoate has a molecular weight of 290.36 g/mol, XLogP of 1.91, 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-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 126482672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).