methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate

C13H23NO5 — CID 177138623

IUPACmethyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate
SMILESCCOC(=O)CC1(NCCC(=O)OC)CCOCC1
InChIInChI=1S/C13H23NO5/c1-3-19-12(16)10-13(5-8-18-9-6-13)14-7-4-11(15)17-2/h14H,3-10H2,1-2H3
InChIKeyZJINNAPVWLZWCC-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.64
Rot. Bonds7

About methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate

methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate (PubChem CID 177138623) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate
PubChem CID177138623
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namemethyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate
SMILESCCOC(=O)CC1(NCCC(=O)OC)CCOCC1
InChIInChI=1S/C13H23NO5/c1-3-19-12(16)10-13(5-8-18-9-6-13)14-7-4-11(15)17-2/h14H,3-10H2,1-2H3
InChIKeyZJINNAPVWLZWCC-UHFFFAOYSA-N
XLogP0.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[1-(2-ethoxy-2-oxoethyl)cyclopropyl]amino]propanoate
CID 118977664
ethyl 2-[4-(methylamino)oxepan-4-yl]acetate
CID 65236733
4-[(3-methoxy-3-oxopropyl)amino]oxane-4-carboxylic acid
CID 114991085
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl 2-[1-(propylamino)cyclohexyl]acetate
CID 65235367
ethyl 2-[4-methoxy-1-(propylamino)cyclohexyl]acetate
CID 113414624
ethyl 2-[4-ethyl-1-(propylamino)cyclohexyl]acetate
CID 65236090
ethyl 2-[4-propan-2-yl-1-(propylamino)cyclohexyl]acetate
CID 65235883
ethyl 2-[4,4-dimethyl-1-(propylamino)cycloheptyl]acetate
CID 65235940
ethyl 3-hydroxy-4-[[4-(hydroxymethyl)oxan-4-yl]amino]butanoate
CID 106300343
ethyl 2-[3-methoxy-1-(propylamino)cyclobutyl]acetate
CID 106824510
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate (CID 177138623) is methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate is CCOC(=O)CC1(NCCC(=O)OC)CCOCC1.
What is the InChIKey of methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate?
The InChIKey is ZJINNAPVWLZWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-3-19-12(16)10-13(5-8-18-9-6-13)14-7-4-11(15)17-2/h14H,3-10H2,1-2H3.
What are the key properties of methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate?
methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate has a molecular weight of 273.33 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-ethoxy-2-oxoethyl)oxan-4-yl]amino]propanoate is sourced from PubChem (CID 177138623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).