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

C18H31F3N2O5S — CID 155845735

IUPAC3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O3S.C2HF3O2/c1-3-22(19,20)18-8-6-16(7-9-18)10-15(17(2)13-16)12-21-11-14-4-5-14;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)
InChIKeyNIQCVRGKMVDITC-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.18
Rot. Bonds6

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

3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155845735) has the molecular formula C18H31F3N2O5S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155845735
Molecular FormulaC18H31F3N2O5S
Molecular Weight444.52 g/mol
Exact Mass444.19
IUPAC Name3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O3S.C2HF3O2/c1-3-22(19,20)18-8-6-16(7-9-18)10-15(17(2)13-16)12-21-11-14-4-5-14;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)
InChIKeyNIQCVRGKMVDITC-UHFFFAOYSA-N
XLogP2.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.18
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-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155845735) is 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CC(COCC1CC1)N(C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is NIQCVRGKMVDITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S.C2HF3O2/c1-3-22(19,20)18-8-6-16(7-9-18)10-15(17(2)13-16)12-21-11-14-4-5-14;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-8-ethylsulfonyl-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 444.52 g/mol, XLogP of 2.18, 6 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-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).