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

C15H21F3N2O4 — CID 162442830

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C15H21F3N2O4/c1-6(2)9(19-13(24)15(16,17)18)11(21)20-5-7-8(14(7,3)4)10(20)12(22)23/h6-10H,5H2,1-4H3,(H,19,24)(H,22,23)/t7-,8-,9-,10-/m0/s1
InChIKeyZIOLUPRAVOZZQC-XKNYDFJKSA-N
MW350.34 g/mol
LogP1.26
Rot. Bonds4

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

(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 162442830) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID162442830
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C15H21F3N2O4/c1-6(2)9(19-13(24)15(16,17)18)11(21)20-5-7-8(14(7,3)4)10(20)12(22)23/h6-10H,5H2,1-4H3,(H,19,24)(H,22,23)/t7-,8-,9-,10-/m0/s1
InChIKeyZIOLUPRAVOZZQC-XKNYDFJKSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 162442830) is (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)[C@H](NC(=O)C(F)(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)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is ZIOLUPRAVOZZQC-XKNYDFJKSA-N. The full InChI is InChI=1S/C15H21F3N2O4/c1-6(2)9(19-13(24)15(16,17)18)11(21)20-5-7-8(14(7,3)4)10(20)12(22)23/h6-10H,5H2,1-4H3,(H,19,24)(H,22,23)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 350.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 162442830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).