tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate

C13H18F2N4O4 — CID 118288857

IUPACtert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)C(F)(F)C1
InChIInChI=1S/C13H18F2N4O4/c1-12(2,3)23-11(20)17-5-4-10(13(14,15)8-17)18-7-9(6-16-18)19(21)22/h6-7,10H,4-5,8H2,1-3H3
InChIKeyGDSZZABOUMUWBZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 118288857) has the molecular formula C13H18F2N4O4 and a molecular weight of 332.31 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID118288857
Molecular FormulaC13H18F2N4O4
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)C(F)(F)C1
InChIInChI=1S/C13H18F2N4O4/c1-12(2,3)23-11(20)17-5-4-10(13(14,15)8-17)18-7-9(6-16-18)19(21)22/h6-7,10H,4-5,8H2,1-3H3
InChIKeyGDSZZABOUMUWBZ-UHFFFAOYSA-N
XLogP2.61
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.61
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 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-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 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 118288857) is tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is GDSZZABOUMUWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O4/c1-12(2,3)23-11(20)17-5-4-10(13(14,15)8-17)18-7-9(6-16-18)19(21)22/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118288857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).