benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate

C17H18F3NO4 — CID 135012695

IUPACbenzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate
SMILESO=C1CCC=CCN(C(=O)OCc2ccccc2)[C@@H](C(F)(F)F)CO1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)14-12-24-15(22)9-5-2-6-10-21(14)16(23)25-11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2/t14-/m1/s1
InChIKeyJODOVRHRTZAUCZ-CQSZACIVSA-N
MW357.33 g/mol
LogP3.45
Rot. Bonds2

About benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate

benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate (PubChem CID 135012695) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate
PubChem CID135012695
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Namebenzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate
SMILESO=C1CCC=CCN(C(=O)OCc2ccccc2)[C@@H](C(F)(F)F)CO1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)14-12-24-15(22)9-5-2-6-10-21(14)16(23)25-11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2/t14-/m1/s1
InChIKeyJODOVRHRTZAUCZ-CQSZACIVSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
CID 178143328
benzyl (3Z,6aR)-9-oxo-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-b]diazocine-1-carboxylate
CID 102407150
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
benzyl 2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130152760
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate?
The IUPAC name of benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate (CID 135012695) is benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate.
What is the SMILES notation for benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate?
The canonical SMILES for benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate is O=C1CCC=CCN(C(=O)OCc2ccccc2)[C@@H](C(F)(F)F)CO1.
What is the InChIKey of benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate?
The InChIKey is JODOVRHRTZAUCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-17(19,20)14-12-24-15(22)9-5-2-6-10-21(14)16(23)25-11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2/t14-/m1/s1.
What are the key properties of benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate?
benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate is sourced from PubChem (CID 135012695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).