ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate

C13H18N2O5 — CID 791307

IUPACethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H18N2O5/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3
InChIKeyKPKQHZSJYMUDTB-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.96
Rot. Bonds5

About ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 791307) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
PubChem CID791307
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H18N2O5/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3
InChIKeyKPKQHZSJYMUDTB-UHFFFAOYSA-N
XLogP1.96
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62028737
1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031711
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 78789920
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
tert-butyl (2R)-1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 115537650
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate (CID 791307) is ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is KPKQHZSJYMUDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3.
What are the key properties of ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 791307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).