8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155834167

IUPAC8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3ccccc3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-23-14-17-12-18(15-20(17)24(2,21)22)8-10-19(11-9-18)13-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,17H,8-15H2,1-2H3;(H,6,7)
InChIKeyGONNNTPPEGJSDS-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.58
Rot. Bonds5

About 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155834167) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155834167
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC Name8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3ccccc3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-23-14-17-12-18(15-20(17)24(2,21)22)8-10-19(11-9-18)13-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,17H,8-15H2,1-2H3;(H,6,7)
InChIKeyGONNNTPPEGJSDS-UHFFFAOYSA-N
XLogP2.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744439
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
3-[[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118746863
4-(Methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824075
8-[(3-Fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
8-[(4-fluorophenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828736
N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830004
8-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155832307
N-ethyl-N-methyl-8-[(4-methylphenyl)methylsulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832461
8-(4-Fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155833267
N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833668
8-[(3-Fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155834191

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155834167) is 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(Cc3ccccc3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is GONNNTPPEGJSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-23-14-17-12-18(15-20(17)24(2,21)22)8-10-19(11-9-18)13-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,17H,8-15H2,1-2H3;(H,6,7).
What are the key properties of 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).