diethyl 2-(4-aminopiperidin-1-yl)propanedioate

C12H22N2O4 — CID 118227487

IUPACdiethyl 2-(4-aminopiperidin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCC(N)CC1
InChIInChI=1S/C12H22N2O4/c1-3-17-11(15)10(12(16)18-4-2)14-7-5-9(13)6-8-14/h9-10H,3-8,13H2,1-2H3
InChIKeyDTSYREMTDZTYCW-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.10
Rot. Bonds5

About diethyl 2-(4-aminopiperidin-1-yl)propanedioate

diethyl 2-(4-aminopiperidin-1-yl)propanedioate (PubChem CID 118227487) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is diethyl 2-(4-aminopiperidin-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-aminopiperidin-1-yl)propanedioate
PubChem CID118227487
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namediethyl 2-(4-aminopiperidin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCC(N)CC1
InChIInChI=1S/C12H22N2O4/c1-3-17-11(15)10(12(16)18-4-2)14-7-5-9(13)6-8-14/h9-10H,3-8,13H2,1-2H3
InChIKeyDTSYREMTDZTYCW-UHFFFAOYSA-N
XLogP-0.10
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-aminopiperidin-1-yl)propanedioate?
The IUPAC name of diethyl 2-(4-aminopiperidin-1-yl)propanedioate (CID 118227487) is diethyl 2-(4-aminopiperidin-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-aminopiperidin-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-aminopiperidin-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)N1CCC(N)CC1.
What is the InChIKey of diethyl 2-(4-aminopiperidin-1-yl)propanedioate?
The InChIKey is DTSYREMTDZTYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-17-11(15)10(12(16)18-4-2)14-7-5-9(13)6-8-14/h9-10H,3-8,13H2,1-2H3.
What are the key properties of diethyl 2-(4-aminopiperidin-1-yl)propanedioate?
diethyl 2-(4-aminopiperidin-1-yl)propanedioate has a molecular weight of 258.32 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-aminopiperidin-1-yl)propanedioate is sourced from PubChem (CID 118227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).