(3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C15H20F6N2O5S — CID 166771235

IUPAC(3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)C1CC1)C(C(C(F)(F)F)C(F)(F)F)O2
InChIInChI=1S/C15H20F6N2O5S/c16-14(17,18)11(15(19,20)21)10-9(22-29(26,27)8-1-2-8)7-13(28-10)3-5-23(6-4-13)12(24)25/h8-11,22H,1-7H2,(H,24,25)/t9-,10?/m1/s1
InChIKeyNDCLXMCVVUELTK-YHMJZVADSA-N
MW454.39 g/mol
LogP2.48
Rot. Bonds4

About (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 166771235) has the molecular formula C15H20F6N2O5S and a molecular weight of 454.39 g/mol. Its IUPAC name is (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID166771235
Molecular FormulaC15H20F6N2O5S
Molecular Weight454.39 g/mol
Exact Mass454.10
IUPAC Name(3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)C1CC1)C(C(C(F)(F)F)C(F)(F)F)O2
InChIInChI=1S/C15H20F6N2O5S/c16-14(17,18)11(15(19,20)21)10-9(22-29(26,27)8-1-2-8)7-13(28-10)3-5-23(6-4-13)12(24)25/h8-11,22H,1-7H2,(H,24,25)/t9-,10?/m1/s1
InChIKeyNDCLXMCVVUELTK-YHMJZVADSA-N
XLogP2.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 166771235) is (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@@H](NS(=O)(=O)C1CC1)C(C(C(F)(F)F)C(F)(F)F)O2.
What is the InChIKey of (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is NDCLXMCVVUELTK-YHMJZVADSA-N. The full InChI is InChI=1S/C15H20F6N2O5S/c16-14(17,18)11(15(19,20)21)10-9(22-29(26,27)8-1-2-8)7-13(28-10)3-5-23(6-4-13)12(24)25/h8-11,22H,1-7H2,(H,24,25)/t9-,10?/m1/s1.
What are the key properties of (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 454.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylsulfonylamino)-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 166771235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).