1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O5S — CID 155835236

IUPAC1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC3(CC2)COCCN3CC2CC2)cs1
InChIInChI=1S/C17H26N2OS.2C2HF3O2/c1-2-15(1)12-19-8-9-20-14-17(19)4-6-18(7-5-17)11-16-3-10-21-13-16;2*3-2(4,5)1(6)7/h3,10,13,15H,1-2,4-9,11-12,14H2;2*(H,6,7)
InChIKeyHWYIEWUJEDHYJG-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.09
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835236) has the molecular formula C21H28F6N2O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835236
Molecular FormulaC21H28F6N2O5S
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Name1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC3(CC2)COCCN3CC2CC2)cs1
InChIInChI=1S/C17H26N2OS.2C2HF3O2/c1-2-15(1)12-19-8-9-20-14-17(19)4-6-18(7-5-17)11-16-3-10-21-13-16;2*3-2(4,5)1(6)7/h3,10,13,15H,1-2,4-9,11-12,14H2;2*(H,6,7)
InChIKeyHWYIEWUJEDHYJG-UHFFFAOYSA-N
XLogP4.09
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclopropylmethyl)-9-(4-fluorophenyl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155838464
3-(methoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155840879
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155847721
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155849715
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952
8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845816
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155856191
1-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824811
(6R)-11-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372753

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155835236) is 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC3(CC2)COCCN3CC2CC2)cs1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HWYIEWUJEDHYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.2C2HF3O2/c1-2-15(1)12-19-8-9-20-14-17(19)4-6-18(7-5-17)11-16-3-10-21-13-16;2*3-2(4,5)1(6)7/h3,10,13,15H,1-2,4-9,11-12,14H2;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-(thiophen-3-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).