tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate

C14H17F3N2O4 — CID 155059593

IUPACtert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(21)19-6-8-9(4-5-11(20)18-8)22-10(7-19)14(15,16)17/h4-5,10H,6-7H2,1-3H3,(H,18,20)/t10-/m1/s1
InChIKeyYZHICQNBJZWPFX-SNVBAGLBSA-N
MW334.29 g/mol
LogP2.44
Rot. Bonds

About tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate

tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate (PubChem CID 155059593) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate
PubChem CID155059593
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Nametert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(21)19-6-8-9(4-5-11(20)18-8)22-10(7-19)14(15,16)17/h4-5,10H,6-7H2,1-3H3,(H,18,20)/t10-/m1/s1
InChIKeyYZHICQNBJZWPFX-SNVBAGLBSA-N
XLogP2.44
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
CID 169261547
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
CID 162422265
tert-butyl 2-oxo-6,6a-dihydro-4H-furo[2,3-c]pyrrole-5-carboxylate
CID 102588517
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
tert-butyl 5,6-dimethyl-3-oxo-1,4-diazepane-1-carboxylate
CID 169181220
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylic acid
CID 175165685

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate (CID 155059593) is tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate?
The InChIKey is YZHICQNBJZWPFX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(21)19-6-8-9(4-5-11(20)18-8)22-10(7-19)14(15,16)17/h4-5,10H,6-7H2,1-3H3,(H,18,20)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate?
tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate has a molecular weight of 334.29 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepine-4-carboxylate is sourced from PubChem (CID 155059593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).