(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H27F3N2O6S — CID 155830110

IUPAC(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@]2(CCC[C@H](CN3CCOCC3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O4S.C2HF3O2/c1-21(17,18)16-6-5-14(12-16)4-2-3-13(20-14)11-15-7-9-19-10-8-15;3-2(4,5)1(6)7/h13H,2-12H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyBCZLNINJYWKQIR-DTPOWOMPSA-N
MW432.46 g/mol
LogP0.93
Rot. Bonds3

About (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155830110) has the molecular formula C16H27F3N2O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155830110
Molecular FormulaC16H27F3N2O6S
Molecular Weight432.46 g/mol
Exact Mass432.15
IUPAC Name(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@]2(CCC[C@H](CN3CCOCC3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O4S.C2HF3O2/c1-21(17,18)16-6-5-14(12-16)4-2-3-13(20-14)11-15-7-9-19-10-8-15;3-2(4,5)1(6)7/h13H,2-12H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyBCZLNINJYWKQIR-DTPOWOMPSA-N
XLogP0.93
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846902
N-[[(5R,7S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155847855
2-(furan-2-yl)-1-[(5R,7R)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832912
(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155866875
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155830178
N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155853538
N-[[(5R,7R)-2-methylsulfonyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrazine-2-carboxamide
CID 97474788
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838090

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155830110) is (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC[C@]2(CCC[C@H](CN3CCOCC3)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is BCZLNINJYWKQIR-DTPOWOMPSA-N. The full InChI is InChI=1S/C14H26N2O4S.C2HF3O2/c1-21(17,18)16-6-5-14(12-16)4-2-3-13(20-14)11-15-7-9-19-10-8-15;3-2(4,5)1(6)7/h13H,2-12H2,1H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 432.46 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).