ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate

C15H21N3O4 — CID 59934456

IUPACethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)C3C=CC2C3)CC1
InChIInChI=1S/C15H21N3O4/c1-2-22-15(21)17-7-5-16(6-8-17)13(19)10-18-12-4-3-11(9-12)14(18)20/h3-4,11-12H,2,5-10H2,1H3
InChIKeyKPNYDVLWBGWAOK-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.07
Rot. Bonds3

About ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 59934456) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID59934456
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)C3C=CC2C3)CC1
InChIInChI=1S/C15H21N3O4/c1-2-22-15(21)17-7-5-16(6-8-17)13(19)10-18-12-4-3-11(9-12)14(18)20/h3-4,11-12H,2,5-10H2,1H3
InChIKeyKPNYDVLWBGWAOK-UHFFFAOYSA-N
XLogP0.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate (CID 59934456) is ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2C(=O)C3C=CC2C3)CC1.
What is the InChIKey of ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is KPNYDVLWBGWAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-2-22-15(21)17-7-5-16(6-8-17)13(19)10-18-12-4-3-11(9-12)14(18)20/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 59934456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).