[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate

C18H17F3N4O5 — CID 23081329

IUPAC[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)Cn1cc([N+](=O)[O-])nc1O2
InChIInChI=1S/C18H17F3N4O5/c19-18(20,21)13-3-1-12(2-4-13)10-29-16(26)23-7-5-17(6-8-23)11-24-9-14(25(27)28)22-15(24)30-17/h1-4,9H,5-8,10-11H2
InChIKeyKXWWEIMCSAXBMF-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.37
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate

[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate (PubChem CID 23081329) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate
PubChem CID23081329
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)Cn1cc([N+](=O)[O-])nc1O2
InChIInChI=1S/C18H17F3N4O5/c19-18(20,21)13-3-1-12(2-4-13)10-29-16(26)23-7-5-17(6-8-23)11-24-9-14(25(27)28)22-15(24)30-17/h1-4,9H,5-8,10-11H2
InChIKeyKXWWEIMCSAXBMF-UHFFFAOYSA-N
XLogP3.37
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 142725685
1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 23081239
[4-[2-(6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-yl)-2-oxoethyl]-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]azanide
CID 151137407
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10006788
(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 10008004
(7R)-7-methyl-2-nitro-7-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 166628268
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 23081390
7-methyl-2-nitro-7-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50913930
[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl N-methylcarbamate
CID 69481298
benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate
CID 89437218
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate (CID 23081329) is [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)Cn1cc([N+](=O)[O-])nc1O2.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate?
The InChIKey is KXWWEIMCSAXBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c19-18(20,21)13-3-1-12(2-4-13)10-29-16(26)23-7-5-17(6-8-23)11-24-9-14(25(27)28)22-15(24)30-17/h1-4,9H,5-8,10-11H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 23081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).