(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C16H24F2N2O4 — CID 166157293

IUPAC(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C16H24F2N2O4/c1-15(2,3)10(19-12(21)11(17)18)13(22)20-6-7-8(16(7,4)5)9(20)14(23)24/h7-11H,6H2,1-5H3,(H,19,21)(H,23,24)/t7-,8-,9-,10+/m0/s1
InChIKeySTNZQJHBUDMVHK-AATLWQCWSA-N
MW346.37 g/mol
LogP1.35
Rot. Bonds4

About (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166157293) has the molecular formula C16H24F2N2O4 and a molecular weight of 346.37 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166157293
Molecular FormulaC16H24F2N2O4
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C16H24F2N2O4/c1-15(2,3)10(19-12(21)11(17)18)13(22)20-6-7-8(16(7,4)5)9(20)14(23)24/h7-11H,6H2,1-5H3,(H,19,21)(H,23,24)/t7-,8-,9-,10+/m0/s1
InChIKeySTNZQJHBUDMVHK-AATLWQCWSA-N
XLogP1.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 166157293) is (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is STNZQJHBUDMVHK-AATLWQCWSA-N. The full InChI is InChI=1S/C16H24F2N2O4/c1-15(2,3)10(19-12(21)11(17)18)13(22)20-6-7-8(16(7,4)5)9(20)14(23)24/h7-11H,6H2,1-5H3,(H,19,21)(H,23,24)/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 346.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166157293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).