ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

C15H18N2O8 — CID 2089487

IUPACethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C15H18N2O8/c1-2-23-14(19)10-5-7-16(8-6-10)12(18)9-24-15(20)11-3-4-13(25-11)17(21)22/h3-4,10H,2,5-9H2,1H3
InChIKeyOKJOCAIULRALII-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.15
Rot. Bonds6

About ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 2089487) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID2089487
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Nameethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C15H18N2O8/c1-2-23-14(19)10-5-7-16(8-6-10)12(18)9-24-15(20)11-3-4-13(25-11)17(21)22/h3-4,10H,2,5-9H2,1H3
InChIKeyOKJOCAIULRALII-UHFFFAOYSA-N
XLogP1.15
TPSA129.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 2089487) is ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is OKJOCAIULRALII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-2-23-14(19)10-5-7-16(8-6-10)12(18)9-24-15(20)11-3-4-13(25-11)17(21)22/h3-4,10H,2,5-9H2,1H3.
What are the key properties of ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-nitrofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2089487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).