2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C16H27F3N2O5S — CID 155853538

IUPAC2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(S(=O)(=O)C3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O3S.C2HF3O2/c1-2-15-8-9-19-12-14(10-15)6-3-7-16(11-14)20(17,18)13-4-5-13;3-2(4,5)1(6)7/h13H,2-12H2,1H3;(H,6,7)
InChIKeyLUJDPRJTYIECLO-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.55
Rot. Bonds3

About 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155853538) has the molecular formula C16H27F3N2O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155853538
Molecular FormulaC16H27F3N2O5S
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(S(=O)(=O)C3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O3S.C2HF3O2/c1-2-15-8-9-19-12-14(10-15)6-3-7-16(11-14)20(17,18)13-4-5-13;3-2(4,5)1(6)7/h13H,2-12H2,1H3;(H,6,7)
InChIKeyLUJDPRJTYIECLO-UHFFFAOYSA-N
XLogP1.55
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155834780
11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155860436
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463
[(6S)-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrrolidin-1-ylmethanone
CID 97372902
(6R)-11-ethyl-N,N-dimethyl-8-oxa-2,11-diazaspiro[5.6]dodecane-2-carboxamide
CID 97372899
(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830110
7-cyclopropylsulfonyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118744789
N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745931
9-ethyl-2-oxa-9-azaspiro[4.5]decane
CID 146386643
8-ethyl-2-oxa-8-azaspiro[5.5]undecane
CID 153357345
1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-methoxyethanone;bis(2,2,2-trifluoroacetic acid)
CID 118745816
2-(oxetan-3-ylsulfonyl)-9-oxa-2-azaspiro[5.5]undecane
CID 126803845

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155853538) is 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CCN1CCOCC2(CCCN(S(=O)(=O)C3CC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is LUJDPRJTYIECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S.C2HF3O2/c1-2-15-8-9-19-12-14(10-15)6-3-7-16(11-14)20(17,18)13-4-5-13;3-2(4,5)1(6)7/h13H,2-12H2,1H3;(H,6,7).
What are the key properties of 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 416.46 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).