diethyl 5-aminocyclohexane-1,3-dicarboxylate

C12H21NO4 — CID 117273182

IUPACdiethyl 5-aminocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1CC(N)CC(C(=O)OCC)C1
InChIInChI=1S/C12H21NO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h8-10H,3-7,13H2,1-2H3
InChIKeyWAWMRZNNASQASP-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds4

About diethyl 5-aminocyclohexane-1,3-dicarboxylate

diethyl 5-aminocyclohexane-1,3-dicarboxylate (PubChem CID 117273182) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is diethyl 5-aminocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-aminocyclohexane-1,3-dicarboxylate
PubChem CID117273182
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namediethyl 5-aminocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1CC(N)CC(C(=O)OCC)C1
InChIInChI=1S/C12H21NO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h8-10H,3-7,13H2,1-2H3
InChIKeyWAWMRZNNASQASP-UHFFFAOYSA-N
XLogP0.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-aminocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 5-aminocyclohexane-1,3-dicarboxylate (CID 117273182) is diethyl 5-aminocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-aminocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-aminocyclohexane-1,3-dicarboxylate is CCOC(=O)C1CC(N)CC(C(=O)OCC)C1.
What is the InChIKey of diethyl 5-aminocyclohexane-1,3-dicarboxylate?
The InChIKey is WAWMRZNNASQASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h8-10H,3-7,13H2,1-2H3.
What are the key properties of diethyl 5-aminocyclohexane-1,3-dicarboxylate?
diethyl 5-aminocyclohexane-1,3-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-aminocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 117273182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).