[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate

C9H10F3NO4 — CID 156853946

IUPAC[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1C[C@H]2C[C@@H]1CO2)OC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO4/c10-9(11,12)8(15)17-7(14)3-13-2-6-1-5(13)4-16-6/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyTZDCPHXBUOWFIK-PHDIDXHHSA-N
MW253.18 g/mol
LogP0.09
Rot. Bonds2

About [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate

[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 156853946) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID156853946
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Name[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1C[C@H]2C[C@@H]1CO2)OC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO4/c10-9(11,12)8(15)17-7(14)3-13-2-6-1-5(13)4-16-6/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyTZDCPHXBUOWFIK-PHDIDXHHSA-N
XLogP0.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175322264
rac-2,2-difluoro-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
CID 165467560
2,2-Difluoro-3-{2-oxa-5-azabicyclo[2.2.1]heptan-5-yl}propanoic acid
CID 165743342
2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid
CID 156853945
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid
CID 156853954
tert-butyl 2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetate
CID 156853956
2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetic acid
CID 84763815
2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 84765927
2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetic acid
CID 129407747
(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
CID 129430975
(2S)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propanoic acid
CID 129430976
Methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate
CID 130727433

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate (CID 156853946) is [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CN1C[C@H]2C[C@@H]1CO2)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is TZDCPHXBUOWFIK-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H10F3NO4/c10-9(11,12)8(15)17-7(14)3-13-2-6-1-5(13)4-16-6/h5-6H,1-4H2/t5-,6-/m1/s1.
What are the key properties of [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 253.18 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156853946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).