tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

C18H23F3N2O5 — CID 18474281

IUPACtert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(24)22-6-4-12(5-7-22)11-27-15-9-13(18(19,20)21)8-14(10-15)23(25)26/h8-10,12H,4-7,11H2,1-3H3
InChIKeyNRMBXVCAKBLGTH-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 18474281) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID18474281
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Nametert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(24)22-6-4-12(5-7-22)11-27-15-9-13(18(19,20)21)8-14(10-15)23(25)26/h8-10,12H,4-7,11H2,1-3H3
InChIKeyNRMBXVCAKBLGTH-UHFFFAOYSA-N
XLogP4.64
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (CID 18474281) is tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is NRMBXVCAKBLGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c1-17(2,3)28-16(24)22-6-4-12(5-7-22)11-27-15-9-13(18(19,20)21)8-14(10-15)23(25)26/h8-10,12H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 18474281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).