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

C14H20F2N4O4 — CID 118288982

IUPACtert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C14H20F2N4O4/c1-9-10(20(22)23)7-17-19(9)11-5-6-18(8-14(11,15)16)12(21)24-13(2,3)4/h7,11H,5-6,8H2,1-4H3
InChIKeyXTVVKNWKYLJJQI-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.92
Rot. Bonds2

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

tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 118288982) has the molecular formula C14H20F2N4O4 and a molecular weight of 346.33 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID118288982
Molecular FormulaC14H20F2N4O4
Molecular Weight346.33 g/mol
Exact Mass346.15
IUPAC Nametert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C14H20F2N4O4/c1-9-10(20(22)23)7-17-19(9)11-5-6-18(8-14(11,15)16)12(21)24-13(2,3)4/h7,11H,5-6,8H2,1-4H3
InChIKeyXTVVKNWKYLJJQI-UHFFFAOYSA-N
XLogP2.92
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.92
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-(3-methyl-4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118961721
tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
Tert-butyl 3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 67970326
Tert-butyl 3-fluoro-4-(4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118139433
Tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 118170903
Tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
3-Fluoro-1-methyl-4-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 118288742
tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288794
tert-butyl (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288799
tert-butyl (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288802
Tert-butyl 4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 118288982) is tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is Cc1c([N+](=O)[O-])cnn1C1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is XTVVKNWKYLJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O4/c1-9-10(20(22)23)7-17-19(9)11-5-6-18(8-14(11,15)16)12(21)24-13(2,3)4/h7,11H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 2.92, 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-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118288982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).