methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate

C11H21NO4 — CID 62013093

IUPACmethyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-12(8-4-6-10(13)15-2)9-5-7-11(14)16-3/h4-9H2,1-3H3
InChIKeyWPHSUUJEHHJQGN-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.82
Rot. Bonds8

About methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate

methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate (PubChem CID 62013093) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate
PubChem CID62013093
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-12(8-4-6-10(13)15-2)9-5-7-11(14)16-3/h4-9H2,1-3H3
InChIKeyWPHSUUJEHHJQGN-UHFFFAOYSA-N
XLogP0.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate (CID 62013093) is methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate is COC(=O)CCCN(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate?
The InChIKey is WPHSUUJEHHJQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-12(8-4-6-10(13)15-2)9-5-7-11(14)16-3/h4-9H2,1-3H3.
What are the key properties of methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate?
methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-4-oxobutyl)-methylamino]butanoate is sourced from PubChem (CID 62013093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).