(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C16H17F3N2O3 — CID 168801483

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)CNc3c(F)cc(F)cc3F)C[C@@H]21
InChIInChI=1S/C16H17F3N2O3/c1-16(2)8-6-21(14(12(8)16)15(23)24)11(22)5-20-13-9(18)3-7(17)4-10(13)19/h3-4,8,12,14,20H,5-6H2,1-2H3,(H,23,24)/t8-,12-,14-/m0/s1
InChIKeyYEAJMJUIGXOOLE-ULSRQLJBSA-N
MW342.32 g/mol
LogP2.08
Rot. Bonds4

About (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 168801483) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID168801483
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)CNc3c(F)cc(F)cc3F)C[C@@H]21
InChIInChI=1S/C16H17F3N2O3/c1-16(2)8-6-21(14(12(8)16)15(23)24)11(22)5-20-13-9(18)3-7(17)4-10(13)19/h3-4,8,12,14,20H,5-6H2,1-2H3,(H,23,24)/t8-,12-,14-/m0/s1
InChIKeyYEAJMJUIGXOOLE-ULSRQLJBSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 168801483) is (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)CNc3c(F)cc(F)cc3F)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is YEAJMJUIGXOOLE-ULSRQLJBSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-16(2)8-6-21(14(12(8)16)15(23)24)11(22)5-20-13-9(18)3-7(17)4-10(13)19/h3-4,8,12,14,20H,5-6H2,1-2H3,(H,23,24)/t8-,12-,14-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 2.08, 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-[2-(2,4,6-trifluoroanilino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 168801483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).