(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C13H18F4N2O3 — CID 131744298

IUPAC(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17FN2O.C2HF3O2/c1-6(2)8(12)5-13-11(15)10-4-7-3-9(7)14-10;3-2(4,5)1(6)7/h7,9-10,14H,3-5H2,1-2H3,(H,13,15);(H,6,7)/t7-,9-,10+;/m1./s1
InChIKeyDNZQAKWIRACZBL-FBJLKGNISA-N
MW326.29 g/mol
LogP1.75
Rot. Bonds3

About (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131744298) has the molecular formula C13H18F4N2O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131744298
Molecular FormulaC13H18F4N2O3
Molecular Weight326.29 g/mol
Exact Mass326.13
IUPAC Name(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17FN2O.C2HF3O2/c1-6(2)8(12)5-13-11(15)10-4-7-3-9(7)14-10;3-2(4,5)1(6)7/h7,9-10,14H,3-5H2,1-2H3,(H,13,15);(H,6,7)/t7-,9-,10+;/m1./s1
InChIKeyDNZQAKWIRACZBL-FBJLKGNISA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3R,5R)-2-Azabicyclo[3.1.0]hexane-3-carboxamide 2,2,2-trifluoroacetate
CID 68772578
(1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-3-carboxylic acid cyclohexylmethyl-amide trifluoroacetate
CID 90019269
(1R,3S,5R)-N-cyclohexyl-N-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 90019527
(1R,3S,5R)-tert-butyl 3-(((Z)-2,4,4,4-tetrafluorobut-2-en-1-yl)carbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019639
tert-butyl 3-[[(E)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019640
(1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-3-carboxylic acid cyclohexylamide trifluoroacetate
CID 90019672
(1R,3S,5R)-3-(2-Fluoro-3-methyl-but-2-enylcarbamoyl)-2-aza-bicyclo[3.1.0]hexane-2-carboxylic acid tert-butyl ester
CID 90019875
(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 90020531
tert-butyl 3-[[(Z)-2,4,4,4-tetrafluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 118496609
N-(2,4,4,4-tetrafluorobut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123708450
N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123943746
(1R,3S)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130256950

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 131744298) is (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNZQAKWIRACZBL-FBJLKGNISA-N. The full InChI is InChI=1S/C11H17FN2O.C2HF3O2/c1-6(2)8(12)5-13-11(15)10-4-7-3-9(7)14-10;3-2(4,5)1(6)7/h7,9-10,14H,3-5H2,1-2H3,(H,13,15);(H,6,7)/t7-,9-,10+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 326.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131744298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).