methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate

C14H11F3N2O4 — CID 58787171

IUPACmethyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
SMILESCOC(=O)C1ON=C2c3ccccc3N(C(=O)C(F)(F)F)CC21
InChIInChI=1S/C14H11F3N2O4/c1-22-12(20)11-8-6-19(13(21)14(15,16)17)9-5-3-2-4-7(9)10(8)18-23-11/h2-5,8,11H,6H2,1H3
InChIKeyRZDQWGFXKRCMOJ-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.49
Rot. Bonds1

About methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate

methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate (PubChem CID 58787171) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
PubChem CID58787171
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Namemethyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
SMILESCOC(=O)C1ON=C2c3ccccc3N(C(=O)C(F)(F)F)CC21
InChIInChI=1S/C14H11F3N2O4/c1-22-12(20)11-8-6-19(13(21)14(15,16)17)9-5-3-2-4-7(9)10(8)18-23-11/h2-5,8,11H,6H2,1H3
InChIKeyRZDQWGFXKRCMOJ-UHFFFAOYSA-N
XLogP1.49
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
The IUPAC name of methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate (CID 58787171) is methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate.
What is the SMILES notation for methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
The canonical SMILES for methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate is COC(=O)C1ON=C2c3ccccc3N(C(=O)C(F)(F)F)CC21.
What is the InChIKey of methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
The InChIKey is RZDQWGFXKRCMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-22-12(20)11-8-6-19(13(21)14(15,16)17)9-5-3-2-4-7(9)10(8)18-23-11/h2-5,8,11H,6H2,1H3.
What are the key properties of methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate has a molecular weight of 328.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,2-trifluoroacetyl)-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate is sourced from PubChem (CID 58787171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).