methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

C16H17F3N2O3 — CID 134803806

IUPACmethyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C16H17F3N2O3/c1-23-14(22)21-7-5-15(6-8-21)10-13(20-24-15)11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyUZINFPOTVQQIHM-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.43
Rot. Bonds1

About methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 134803806) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID134803806
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C16H17F3N2O3/c1-23-14(22)21-7-5-15(6-8-21)10-13(20-24-15)11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyUZINFPOTVQQIHM-UHFFFAOYSA-N
XLogP3.43
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sMARt-420
CID 75593322
2-Phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134800806
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 134801630
Cyclopropyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134801980
2-Chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134802407
Cyclopentyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803523
9-(Cyclohexylmethyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134788760
9-(Cyclopentylmethyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789533
9-(3-Methylbutyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794441
1-[3-[3-(Trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134801355
CID 134802173
CID 134802173
Morpholin-4-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134802386

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (CID 134803806) is methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is COC(=O)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is UZINFPOTVQQIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-23-14(22)21-7-5-15(6-8-21)10-13(20-24-15)11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 134803806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).