diethyl 2-(cyclohexylamino)propanedioate

C13H23NO4 — CID 54114905

IUPACdiethyl 2-(cyclohexylamino)propanedioate
SMILESCCOC(=O)C(NC1CCCCC1)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h10-11,14H,3-9H2,1-2H3
InChIKeyNJQZUSNEKNASNC-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.40
Rot. Bonds6

About diethyl 2-(cyclohexylamino)propanedioate

diethyl 2-(cyclohexylamino)propanedioate (PubChem CID 54114905) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is diethyl 2-(cyclohexylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclohexylamino)propanedioate
PubChem CID54114905
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namediethyl 2-(cyclohexylamino)propanedioate
SMILESCCOC(=O)C(NC1CCCCC1)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h10-11,14H,3-9H2,1-2H3
InChIKeyNJQZUSNEKNASNC-UHFFFAOYSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclohexylamino)propanedioate?
The IUPAC name of diethyl 2-(cyclohexylamino)propanedioate (CID 54114905) is diethyl 2-(cyclohexylamino)propanedioate.
What is the SMILES notation for diethyl 2-(cyclohexylamino)propanedioate?
The canonical SMILES for diethyl 2-(cyclohexylamino)propanedioate is CCOC(=O)C(NC1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclohexylamino)propanedioate?
The InChIKey is NJQZUSNEKNASNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h10-11,14H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(cyclohexylamino)propanedioate?
diethyl 2-(cyclohexylamino)propanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclohexylamino)propanedioate is sourced from PubChem (CID 54114905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).