tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate

C17H24F2N4O4 — CID 164596305

IUPACtert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(n3cc([N+](=O)[O-])c(C(F)F)n3)CC2)C1
InChIInChI=1S/C17H24F2N4O4/c1-16(2,3)27-15(24)21-9-17(10-21)6-4-11(5-7-17)22-8-12(23(25)26)13(20-22)14(18)19/h8,11,14H,4-7,9-10H2,1-3H3
InChIKeySYGXORZBTFACEU-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 164596305) has the molecular formula C17H24F2N4O4 and a molecular weight of 386.40 g/mol. Its IUPAC name is tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID164596305
Molecular FormulaC17H24F2N4O4
Molecular Weight386.40 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(n3cc([N+](=O)[O-])c(C(F)F)n3)CC2)C1
InChIInChI=1S/C17H24F2N4O4/c1-16(2,3)27-15(24)21-9-17(10-21)6-4-11(5-7-17)22-8-12(23(25)26)13(20-22)14(18)19/h8,11,14H,4-7,9-10H2,1-3H3
InChIKeySYGXORZBTFACEU-UHFFFAOYSA-N
XLogP4.08
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate (CID 164596305) is tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(n3cc([N+](=O)[O-])c(C(F)F)n3)CC2)C1.
What is the InChIKey of tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is SYGXORZBTFACEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O4/c1-16(2,3)27-15(24)21-9-17(10-21)6-4-11(5-7-17)22-8-12(23(25)26)13(20-22)14(18)19/h8,11,14H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 164596305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).