diethyl 4-(methylamino)heptanedioate

C12H23NO4 — CID 88543894

IUPACdiethyl 4-(methylamino)heptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)NC
InChIInChI=1S/C12H23NO4/c1-4-16-11(14)8-6-10(13-3)7-9-12(15)17-5-2/h10,13H,4-9H2,1-3H3
InChIKeyWRNSYAUUCLXDFV-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.26
Rot. Bonds9

About diethyl 4-(methylamino)heptanedioate

diethyl 4-(methylamino)heptanedioate (PubChem CID 88543894) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is diethyl 4-(methylamino)heptanedioate.

Molecular Properties

Compound Namediethyl 4-(methylamino)heptanedioate
PubChem CID88543894
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namediethyl 4-(methylamino)heptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)NC
InChIInChI=1S/C12H23NO4/c1-4-16-11(14)8-6-10(13-3)7-9-12(15)17-5-2/h10,13H,4-9H2,1-3H3
InChIKeyWRNSYAUUCLXDFV-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-acetamidohexanoate
CID 173385826
ethyl 5-hydroxy-4-(methoxycarbonylamino)pentanoate
CID 71749117
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-iodoheptanedioate
CID 102577942
diethyl 4-acetylheptanedioate
CID 15669145
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
ethyl 4-amino-5-fluoropentanoate
CID 13477556
5-O-ethyl 1-O-methyl 2-ethoxypentanedioate
CID 172723859
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 3-(methylamino)propanoate;methane
CID 159702101
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(methylamino)heptanedioate?
The IUPAC name of diethyl 4-(methylamino)heptanedioate (CID 88543894) is diethyl 4-(methylamino)heptanedioate.
What is the SMILES notation for diethyl 4-(methylamino)heptanedioate?
The canonical SMILES for diethyl 4-(methylamino)heptanedioate is CCOC(=O)CCC(CCC(=O)OCC)NC.
What is the InChIKey of diethyl 4-(methylamino)heptanedioate?
The InChIKey is WRNSYAUUCLXDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-16-11(14)8-6-10(13-3)7-9-12(15)17-5-2/h10,13H,4-9H2,1-3H3.
What are the key properties of diethyl 4-(methylamino)heptanedioate?
diethyl 4-(methylamino)heptanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(methylamino)heptanedioate is sourced from PubChem (CID 88543894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).