tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C17H23F3N4O4 — CID 161415881

IUPACtert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cc([N+](=O)[O-])c(CCC(F)(F)F)n3)C2)C1
InChIInChI=1S/C17H23F3N4O4/c1-15(2,3)28-14(25)22-9-16(10-22)6-11(7-16)23-8-13(24(26)27)12(21-23)4-5-17(18,19)20/h8,11H,4-7,9-10H2,1-3H3
InChIKeyVWBRRSNTHQMFFT-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 161415881) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID161415881
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Nametert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cc([N+](=O)[O-])c(CCC(F)(F)F)n3)C2)C1
InChIInChI=1S/C17H23F3N4O4/c1-15(2,3)28-14(25)22-9-16(10-22)6-11(7-16)23-8-13(24(26)27)12(21-23)4-5-17(18,19)20/h8,11H,4-7,9-10H2,1-3H3
InChIKeyVWBRRSNTHQMFFT-UHFFFAOYSA-N
XLogP3.86
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.86
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 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 161415881) is tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cc([N+](=O)[O-])c(CCC(F)(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VWBRRSNTHQMFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-15(2,3)28-14(25)22-9-16(10-22)6-11(7-16)23-8-13(24(26)27)12(21-23)4-5-17(18,19)20/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-nitro-3-(3,3,3-trifluoropropyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 161415881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).