ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H32N4O3 — CID 53307632

IUPACethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(NCCNC(=O)N1CCCCC1)C2
InChIInChI=1S/C18H32N4O3/c1-2-25-18(24)22-15-6-7-16(22)13-14(12-15)19-8-9-20-17(23)21-10-4-3-5-11-21/h14-16,19H,2-13H2,1H3,(H,20,23)
InChIKeyOMTOBJCCJYIKKY-UHFFFAOYSA-N
MW352.48 g/mol
LogP1.92
Rot. Bonds5

About ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 53307632) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID53307632
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Nameethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(NCCNC(=O)N1CCCCC1)C2
InChIInChI=1S/C18H32N4O3/c1-2-25-18(24)22-15-6-7-16(22)13-14(12-15)19-8-9-20-17(23)21-10-4-3-5-11-21/h14-16,19H,2-13H2,1H3,(H,20,23)
InChIKeyOMTOBJCCJYIKKY-UHFFFAOYSA-N
XLogP1.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 53307632) is ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(NCCNC(=O)N1CCCCC1)C2.
What is the InChIKey of ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OMTOBJCCJYIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-2-25-18(24)22-15-6-7-16(22)13-14(12-15)19-8-9-20-17(23)21-10-4-3-5-11-21/h14-16,19H,2-13H2,1H3,(H,20,23).
What are the key properties of ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 53307632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).