8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H31F3N2O6S — CID 155860424

IUPAC8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCC(C)S(=O)(=O)N1CCC2(CC1)OCCC2CCOCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O4S.C2HF3O2/c1-16(2)26(22,23)21-11-8-19(9-12-21)17(7-14-25-19)6-13-24-15-18-5-3-4-10-20-18;3-2(4,5)1(6)7/h3-5,10,16-17H,6-9,11-15H2,1-2H3;(H,6,7)
InChIKeyXNDJEKDQJGMPEH-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.23
Rot. Bonds7

About 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155860424) has the molecular formula C21H31F3N2O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155860424
Molecular FormulaC21H31F3N2O6S
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Name8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCC(C)S(=O)(=O)N1CCC2(CC1)OCCC2CCOCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O4S.C2HF3O2/c1-16(2)26(22,23)21-11-8-19(9-12-21)17(7-14-25-19)6-13-24-15-18-5-3-4-10-20-18;3-2(4,5)1(6)7/h3-5,10,16-17H,6-9,11-15H2,1-2H3;(H,6,7)
InChIKeyXNDJEKDQJGMPEH-UHFFFAOYSA-N
XLogP3.23
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155861400
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863845
4-methyl-1-[4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]pentan-1-one
CID 131692507
(8R)-2-methylsulfonyl-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124782572
pyrazin-2-yl-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155861072
8-[2-[(6-methyl-2-pyridinyl)methoxy]ethyl]-2-propan-2-ylsulfonyl-5-oxa-2-azaspiro[3.4]octane
CID 131692117
8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155840559
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131658499
2-cyclopropylsulfonyl-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155851762
N,N-dimethyl-2-[2-[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-4-yl]ethoxy]acetamide
CID 131677276
(4R)-8-methylsulfonyl-4-(2-pyridin-2-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane
CID 124783917
2-(benzenesulfonyl)-8-(2-pyridin-2-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155862897

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155860424) is 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CC(C)S(=O)(=O)N1CCC2(CC1)OCCC2CCOCc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XNDJEKDQJGMPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S.C2HF3O2/c1-16(2)26(22,23)21-11-8-19(9-12-21)17(7-14-25-19)6-13-24-15-18-5-3-4-10-20-18;3-2(4,5)1(6)7/h3-5,10,16-17H,6-9,11-15H2,1-2H3;(H,6,7).
What are the key properties of 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 496.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-ylsulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).