3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H35F3N2O5S — CID 155838278

IUPAC3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H34N2O3S.C2HF3O2/c1-4-24(21,22)19-9-7-18(8-10-19)11-17(20(14-18)15(2)3)13-23-12-16-5-6-16;3-2(4,5)1(6)7/h15-17H,4-14H2,1-3H3;(H,6,7)
InChIKeyZICLYKHNAPYHKD-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.96
Rot. Bonds7

About 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155838278) has the molecular formula C20H35F3N2O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155838278
Molecular FormulaC20H35F3N2O5S
Molecular Weight472.57 g/mol
Exact Mass472.22
IUPAC Name3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H34N2O3S.C2HF3O2/c1-4-24(21,22)19-9-7-18(8-10-19)11-17(20(14-18)15(2)3)13-23-12-16-5-6-16;3-2(4,5)1(6)7/h15-17H,4-14H2,1-3H3;(H,6,7)
InChIKeyZICLYKHNAPYHKD-UHFFFAOYSA-N
XLogP2.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155838278) is 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(C(C)C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ZICLYKHNAPYHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S.C2HF3O2/c1-4-24(21,22)19-9-7-18(8-10-19)11-17(20(14-18)15(2)3)13-23-12-16-5-6-16;3-2(4,5)1(6)7/h15-17H,4-14H2,1-3H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 472.57 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).