(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid

C15H25F3N2O3S — CID 135185650

IUPAC(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1CC(C(F)(F)F)CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H25F3N2O3S/c1-13(2,3)24(23)19-11-8-10(15(16,17)18)9-14(11)4-6-20(7-5-14)12(21)22/h10-11,19H,4-9H2,1-3H3,(H,21,22)/t10?,11-,24?/m1/s1
InChIKeyYLOOORZTPWYKGI-LPTJPVSHSA-N
MW370.44 g/mol
LogP3.14
Rot. Bonds2

About (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid

(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 135185650) has the molecular formula C15H25F3N2O3S and a molecular weight of 370.44 g/mol. Its IUPAC name is (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID135185650
Molecular FormulaC15H25F3N2O3S
Molecular Weight370.44 g/mol
Exact Mass370.15
IUPAC Name(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)S(=O)N[C@@H]1CC(C(F)(F)F)CC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H25F3N2O3S/c1-13(2,3)24(23)19-11-8-10(15(16,17)18)9-14(11)4-6-20(7-5-14)12(21)22/h10-11,19H,4-9H2,1-3H3,(H,21,22)/t10?,11-,24?/m1/s1
InChIKeyYLOOORZTPWYKGI-LPTJPVSHSA-N
XLogP3.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid (CID 135185650) is (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)S(=O)N[C@@H]1CC(C(F)(F)F)CC12CCN(C(=O)O)CC2.
What is the InChIKey of (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is YLOOORZTPWYKGI-LPTJPVSHSA-N. The full InChI is InChI=1S/C15H25F3N2O3S/c1-13(2,3)24(23)19-11-8-10(15(16,17)18)9-14(11)4-6-20(7-5-14)12(21)22/h10-11,19H,4-9H2,1-3H3,(H,21,22)/t10?,11-,24?/m1/s1.
What are the key properties of (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid?
(4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 370.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(tert-butylsulfinylamino)-2-(trifluoromethyl)-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 135185650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).