(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

C18H25F3N2O4 — CID 170166141

IUPAC(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)O)CC21CCC1
InChIInChI=1S/C18H25F3N2O4/c1-15(2,3)11(22-14(27)18(19,20)21)12(24)23-9-17(7-10(23)13(25)26)8-16(17)5-4-6-16/h10-11H,4-9H2,1-3H3,(H,22,27)(H,25,26)/t10-,11+,17?/m0/s1
InChIKeyRWGFCIUKRHPUAJ-IYXXQPPLSA-N
MW390.40 g/mol
LogP2.33
Rot. Bonds3

About (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (PubChem CID 170166141) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
PubChem CID170166141
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Name(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)O)CC21CCC1
InChIInChI=1S/C18H25F3N2O4/c1-15(2,3)11(22-14(27)18(19,20)21)12(24)23-9-17(7-10(23)13(25)26)8-16(17)5-4-6-16/h10-11H,4-9H2,1-3H3,(H,22,27)(H,25,26)/t10-,11+,17?/m0/s1
InChIKeyRWGFCIUKRHPUAJ-IYXXQPPLSA-N
XLogP2.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid with MolForge

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Related Compounds

(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 170167675
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
(5S,8S)-7-(tert-butylcarbamoyl)-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 59441094
N-[(2S)-1-[(3S)-3-(dihydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 174284113
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
(3S,5R)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-2-azaspiro[4.6]undecane-3-carboxylic acid
CID 135227221
methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate
CID 163920232
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193490
(3S)-2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 59917353
(1R,2S,3S,6R,7S)-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2,6-dimethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 167425123
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (CID 170166141) is (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)O)CC21CCC1.
What is the InChIKey of (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The InChIKey is RWGFCIUKRHPUAJ-IYXXQPPLSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-15(2,3)11(22-14(27)18(19,20)21)12(24)23-9-17(7-10(23)13(25)26)8-16(17)5-4-6-16/h10-11H,4-9H2,1-3H3,(H,22,27)(H,25,26)/t10-,11+,17?/m0/s1.
What are the key properties of (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is sourced from PubChem (CID 170166141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).