tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate

C14H21N3O5 — CID 127037997

IUPACtert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-8-6-15(7-9-16)10-11-4-5-12(21-11)17(19)20/h4-5H,6-10H2,1-3H3
InChIKeyZBLCEKGJFKRNDC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 127037997) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate
PubChem CID127037997
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Nametert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-8-6-15(7-9-16)10-11-4-5-12(21-11)17(19)20/h4-5H,6-10H2,1-3H3
InChIKeyZBLCEKGJFKRNDC-UHFFFAOYSA-N
XLogP2.24
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.24
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'}

Analyze tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate (CID 127037997) is tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is ZBLCEKGJFKRNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-8-6-15(7-9-16)10-11-4-5-12(21-11)17(19)20/h4-5H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-nitrofuran-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 127037997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).