1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid

C10H14F3NO3 — CID 137360417

IUPAC1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)C1[C@H]2CNC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO.C2HF3O2/c1-2-7(10)8-5-3-9-4-6(5)8;3-2(4,5)1(6)7/h5-6,8-9H,2-4H2,1H3;(H,6,7)/t5-,6+,8?;
InChIKeyBUEPFCNVYBNJOY-WQLNLRSUSA-N
MW253.22 g/mol
LogP1.06
Rot. Bonds2

About 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid

1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 137360417) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID137360417
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)C1[C@H]2CNC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13NO.C2HF3O2/c1-2-7(10)8-5-3-9-4-6(5)8;3-2(4,5)1(6)7/h5-6,8-9H,2-4H2,1H3;(H,6,7)/t5-,6+,8?;
InChIKeyBUEPFCNVYBNJOY-WQLNLRSUSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
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3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
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1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
(1S,5R)-N-ethyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 131207269
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
[(2R,6R)-6-methylmorpholin-2-yl]methanol;2,2,2-trifluoroacetic acid
CID 146272591

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 137360417) is 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)C1[C@H]2CNC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BUEPFCNVYBNJOY-WQLNLRSUSA-N. The full InChI is InChI=1S/C8H13NO.C2HF3O2/c1-2-7(10)8-5-3-9-4-6(5)8;3-2(4,5)1(6)7/h5-6,8-9H,2-4H2,1H3;(H,6,7)/t5-,6+,8?;.
What are the key properties of 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 253.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137360417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).