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

C20H33F3N2O5S — CID 155850910

IUPAC3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N2O3S.C2HF3O2/c1-24(21,22)20-8-6-18(7-9-20)10-17(13-23-12-16-4-5-16)19(14-18)11-15-2-3-15;3-2(4,5)1(6)7/h15-17H,2-14H2,1H3;(H,6,7)
InChIKeyFXZNESHGJWPAFK-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.57
Rot. Bonds7

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

3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155850910) has the molecular formula C20H33F3N2O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155850910
Molecular FormulaC20H33F3N2O5S
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N2O3S.C2HF3O2/c1-24(21,22)20-8-6-18(7-9-20)10-17(13-23-12-16-4-5-16)19(14-18)11-15-2-3-15;3-2(4,5)1(6)7/h15-17H,2-14H2,1H3;(H,6,7)
InChIKeyFXZNESHGJWPAFK-UHFFFAOYSA-N
XLogP2.57
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155850910) is 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is FXZNESHGJWPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S.C2HF3O2/c1-24(21,22)20-8-6-18(7-9-20)10-17(13-23-12-16-4-5-16)19(14-18)11-15-2-3-15;3-2(4,5)1(6)7/h15-17H,2-14H2,1H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 470.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).