(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H16F3NO3 — CID 169171846

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21
InChIInChI=1S/C13H16F3NO3/c1-11(2)6-5-17(8(7(6)11)9(18)19)10(20)12(3-4-12)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,18,19)/t6-,7-,8-/m0/s1
InChIKeyLDPQCOWHBDDWBK-FXQIFTODSA-N
MW291.27 g/mol
LogP1.90
Rot. Bonds2

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

(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 169171846) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID169171846
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21
InChIInChI=1S/C13H16F3NO3/c1-11(2)6-5-17(8(7(6)11)9(18)19)10(20)12(3-4-12)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,18,19)/t6-,7-,8-/m0/s1
InChIKeyLDPQCOWHBDDWBK-FXQIFTODSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 169171846) is (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)C3(C(F)(F)F)CC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is LDPQCOWHBDDWBK-FXQIFTODSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-11(2)6-5-17(8(7(6)11)9(18)19)10(20)12(3-4-12)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,18,19)/t6-,7-,8-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 169171846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).