tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate

C20H28F3N3O7 — CID 174741770

IUPACtert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
SMILESCC(C)(C)OC=O.CCOC(=O)c1cc(OC(F)(F)F)c(CN2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O5.C5H10O2/c1-2-25-14(22)11-8-13(26-15(16,17)18)10(7-12(11)21(23)24)9-20-5-3-19-4-6-20;1-5(2,3)7-4-6/h7-8,19H,2-6,9H2,1H3;4H,1-3H3
InChIKeyHRNNGZOQTLMDNV-UHFFFAOYSA-N
MW479.45 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate

tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate (PubChem CID 174741770) has the molecular formula C20H28F3N3O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
PubChem CID174741770
Molecular FormulaC20H28F3N3O7
Molecular Weight479.45 g/mol
Exact Mass479.19
IUPAC Nametert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
SMILESCC(C)(C)OC=O.CCOC(=O)c1cc(OC(F)(F)F)c(CN2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O5.C5H10O2/c1-2-25-14(22)11-8-13(26-15(16,17)18)10(7-12(11)21(23)24)9-20-5-3-19-4-6-20;1-5(2,3)7-4-6/h7-8,19H,2-6,9H2,1H3;4H,1-3H3
InChIKeyHRNNGZOQTLMDNV-UHFFFAOYSA-N
XLogP3.03
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
CID 174741613
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
CID 174618782
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine
CID 173469686
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
The IUPAC name of tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate (CID 174741770) is tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
The canonical SMILES for tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate is CC(C)(C)OC=O.CCOC(=O)c1cc(OC(F)(F)F)c(CN2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
The InChIKey is HRNNGZOQTLMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5.C5H10O2/c1-2-25-14(22)11-8-13(26-15(16,17)18)10(7-12(11)21(23)24)9-20-5-3-19-4-6-20;1-5(2,3)7-4-6/h7-8,19H,2-6,9H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate has a molecular weight of 479.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 174741770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).