tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine

C14H23FN4O4 — CID 174703215

IUPACtert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
SMILESCC(C)(C)OC=O.Cc1nn(C2CCNCC2F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13FN4O2.C5H10O2/c1-6-9(14(15)16)5-13(12-6)8-2-3-11-4-7(8)10;1-5(2,3)7-4-6/h5,7-8,11H,2-4H2,1H3;4H,1-3H3
InChIKeyFERZRNSPTVEZJJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine

tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine (PubChem CID 174703215) has the molecular formula C14H23FN4O4 and a molecular weight of 330.36 g/mol. Its IUPAC name is tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Nametert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
PubChem CID174703215
Molecular FormulaC14H23FN4O4
Molecular Weight330.36 g/mol
Exact Mass330.17
IUPAC Nametert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine
SMILESCC(C)(C)OC=O.Cc1nn(C2CCNCC2F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13FN4O2.C5H10O2/c1-6-9(14(15)16)5-13(12-6)8-2-3-11-4-7(8)10;1-5(2,3)7-4-6/h5,7-8,11H,2-4H2,1H3;4H,1-3H3
InChIKeyFERZRNSPTVEZJJ-UHFFFAOYSA-N
XLogP1.93
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine?
The IUPAC name of tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine (CID 174703215) is tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine is CC(C)(C)OC=O.Cc1nn(C2CCNCC2F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine?
The InChIKey is FERZRNSPTVEZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2.C5H10O2/c1-6-9(14(15)16)5-13(12-6)8-2-3-11-4-7(8)10;1-5(2,3)7-4-6/h5,7-8,11H,2-4H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine?
tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine has a molecular weight of 330.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 174703215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).