tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C19H24F3N3O5 — CID 71122751

IUPACtert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC1CN2CCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O5/c1-18(2,3)30-17(26)24-11-14-8-15(24)10-23(14)4-5-29-16-7-12(19(20,21)22)6-13(9-16)25(27)28/h6-7,9,14-15H,4-5,8,10-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyKDATXLGPKBKNOS-MLCCFXAWSA-N
MW431.41 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71122751) has the molecular formula C19H24F3N3O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71122751
Molecular FormulaC19H24F3N3O5
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Nametert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC1CN2CCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O5/c1-18(2,3)30-17(26)24-11-14-8-15(24)10-23(14)4-5-29-16-7-12(19(20,21)22)6-13(9-16)25(27)28/h6-7,9,14-15H,4-5,8,10-11H2,1-3H3/t14-,15?/m0/s1
InChIKeyKDATXLGPKBKNOS-MLCCFXAWSA-N
XLogP3.69
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.69
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

1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole
CID 141178903
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67205672
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
1-[(1S)-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 69206516
tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59229809
N-tert-butyl-5-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 68866247
(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 129386591
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 71122751) is tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC1CN2CCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KDATXLGPKBKNOS-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H24F3N3O5/c1-18(2,3)30-17(26)24-11-14-8-15(24)10-23(14)4-5-29-16-7-12(19(20,21)22)6-13(9-16)25(27)28/h6-7,9,14-15H,4-5,8,10-11H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71122751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).