(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C12H17F3N2O3 — CID 170757471

IUPAC(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C(=O)N1CC2(CNC[C@H]2C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-10(2,12(13,14)15)9(20)17-5-11(6-17)4-16-3-7(11)8(18)19/h7,16H,3-6H2,1-2H3,(H,18,19)/t7-/m0/s1
InChIKeyNGNRCWQNRXYZOM-ZETCQYMHSA-N
MW294.27 g/mol
LogP0.71
Rot. Bonds2

About (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170757471) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID170757471
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C(=O)N1CC2(CNC[C@H]2C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-10(2,12(13,14)15)9(20)17-5-11(6-17)4-16-3-7(11)8(18)19/h7,16H,3-6H2,1-2H3,(H,18,19)/t7-/m0/s1
InChIKeyNGNRCWQNRXYZOM-ZETCQYMHSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-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 (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170757471) is (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid is CC(C)(C(=O)N1CC2(CNC[C@H]2C(=O)O)C1)C(F)(F)F.
What is the InChIKey of (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is NGNRCWQNRXYZOM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-10(2,12(13,14)15)9(20)17-5-11(6-17)4-16-3-7(11)8(18)19/h7,16H,3-6H2,1-2H3,(H,18,19)/t7-/m0/s1.
What are the key properties of (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170757471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).