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

C16H25F3N2O3 — CID 167065179

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@@H](CN1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-14(2,3)9(20-13(24)16(17,18)19)7-21-6-8-10(15(8,4)5)11(21)12(22)23/h8-11H,6-7H2,1-5H3,(H,20,24)(H,22,23)/t8-,9+,10-,11-/m0/s1
InChIKeyHMHVGYURXACGMA-VLEAKVRGSA-N
MW350.38 g/mol
LogP2.12
Rot. Bonds4

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 167065179) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID167065179
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@@H](CN1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-14(2,3)9(20-13(24)16(17,18)19)7-21-6-8-10(15(8,4)5)11(21)12(22)23/h8-11H,6-7H2,1-5H3,(H,20,24)(H,22,23)/t8-,9+,10-,11-/m0/s1
InChIKeyHMHVGYURXACGMA-VLEAKVRGSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-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)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 167065179) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)[C@@H](CN1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is HMHVGYURXACGMA-VLEAKVRGSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-14(2,3)9(20-13(24)16(17,18)19)7-21-6-8-10(15(8,4)5)11(21)12(22)23/h8-11H,6-7H2,1-5H3,(H,20,24)(H,22,23)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 2.12, 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)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 167065179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).