(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C12H15F3N2O3 — CID 170759033

IUPAC(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESO=C(O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)11(1-2-11)9(20)17-5-10(6-17)4-16-3-7(10)8(18)19/h7,16H,1-6H2,(H,18,19)/t7-/m0/s1
InChIKeyXDXYROVUVSUKAK-ZETCQYMHSA-N
MW292.26 g/mol
LogP0.46
Rot. Bonds2

About (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170759033) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID170759033
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESO=C(O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)11(1-2-11)9(20)17-5-10(6-17)4-16-3-7(10)8(18)19/h7,16H,1-6H2,(H,18,19)/t7-/m0/s1
InChIKeyXDXYROVUVSUKAK-ZETCQYMHSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Diazaspiro[3.4]octan-7-one; trifluoroacetic acid
CID 134611665
Ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170756090
Ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170756091
Ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170756464
(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170757471
methyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170758949
tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 175981314
2-[1-(Trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 175981334
2-[1-(Trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175981367
2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175990541
1-[3-(Methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226699
1-[3-(Ethylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226876

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170759033) is (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is O=C(O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is XDXYROVUVSUKAK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)11(1-2-11)9(20)17-5-10(6-17)4-16-3-7(10)8(18)19/h7,16H,1-6H2,(H,18,19)/t7-/m0/s1.
What are the key properties of (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170759033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).