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

C17H31NO4 — CID 13418214

IUPACdiethyl 2-(4-pentylpiperidin-1-yl)propanedioate
SMILESCCCCCC1CCN(C(C(=O)OCC)C(=O)OCC)CC1
InChIInChI=1S/C17H31NO4/c1-4-7-8-9-14-10-12-18(13-11-14)15(16(19)21-5-2)17(20)22-6-3/h14-15H,4-13H2,1-3H3
InChIKeyMTSYLUIWMBNESO-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.77
Rot. Bonds9

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

diethyl 2-(4-pentylpiperidin-1-yl)propanedioate (PubChem CID 13418214) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is diethyl 2-(4-pentylpiperidin-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-pentylpiperidin-1-yl)propanedioate
PubChem CID13418214
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namediethyl 2-(4-pentylpiperidin-1-yl)propanedioate
SMILESCCCCCC1CCN(C(C(=O)OCC)C(=O)OCC)CC1
InChIInChI=1S/C17H31NO4/c1-4-7-8-9-14-10-12-18(13-11-14)15(16(19)21-5-2)17(20)22-6-3/h14-15H,4-13H2,1-3H3
InChIKeyMTSYLUIWMBNESO-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-pentylpiperidin-1-yl)propanedioate?
The IUPAC name of diethyl 2-(4-pentylpiperidin-1-yl)propanedioate (CID 13418214) is diethyl 2-(4-pentylpiperidin-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-pentylpiperidin-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-pentylpiperidin-1-yl)propanedioate is CCCCCC1CCN(C(C(=O)OCC)C(=O)OCC)CC1.
What is the InChIKey of diethyl 2-(4-pentylpiperidin-1-yl)propanedioate?
The InChIKey is MTSYLUIWMBNESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-7-8-9-14-10-12-18(13-11-14)15(16(19)21-5-2)17(20)22-6-3/h14-15H,4-13H2,1-3H3.
What are the key properties of diethyl 2-(4-pentylpiperidin-1-yl)propanedioate?
diethyl 2-(4-pentylpiperidin-1-yl)propanedioate has a molecular weight of 313.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-pentylpiperidin-1-yl)propanedioate is sourced from PubChem (CID 13418214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).