tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate

C14H21FN4O4 — CID 118288730

IUPACtert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C14H21FN4O4/c1-9-12(19(21)22)7-16-18(9)11-5-6-17(8-10(11)15)13(20)23-14(2,3)4/h7,10-11H,5-6,8H2,1-4H3
InChIKeyFERPMNAOMKPJET-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 118288730) has the molecular formula C14H21FN4O4 and a molecular weight of 328.34 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID118288730
Molecular FormulaC14H21FN4O4
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Nametert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C14H21FN4O4/c1-9-12(19(21)22)7-16-18(9)11-5-6-17(8-10(11)15)13(20)23-14(2,3)4/h7,10-11H,5-6,8H2,1-4H3
InChIKeyFERPMNAOMKPJET-UHFFFAOYSA-N
XLogP2.62
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.62
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

tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
3-fluoro-1-methyl-4-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 118288742
3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288788
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
1-[(3S)-4-(4-amino-5-methylpyrazol-1-yl)-3-fluoropiperidin-1-yl]ethanone
CID 146552640
tert-butyl (3S)-3-[(7-methylsulfinyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972366
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 118288730) is tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is Cc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is FERPMNAOMKPJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O4/c1-9-12(19(21)22)7-16-18(9)11-5-6-17(8-10(11)15)13(20)23-14(2,3)4/h7,10-11H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118288730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).