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

C18H31F3N2O5S — CID 155852664

IUPAC8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(S(=O)(=O)C3CC3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O3S.C2HF3O2/c1-13(2)18-12-16(10-14(18)11-21-3)6-8-17(9-7-16)22(19,20)15-4-5-15;3-2(4,5)1(6)7/h13-15H,4-12H2,1-3H3;(H,6,7)
InChIKeyAQXFQMNUVXDEES-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.32
Rot. Bonds5

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

8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155852664) has the molecular formula C18H31F3N2O5S and a molecular weight of 444.52 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155852664
Molecular FormulaC18H31F3N2O5S
Molecular Weight444.52 g/mol
Exact Mass444.19
IUPAC Name8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(S(=O)(=O)C3CC3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O3S.C2HF3O2/c1-13(2)18-12-16(10-14(18)11-21-3)6-8-17(9-7-16)22(19,20)15-4-5-15;3-2(4,5)1(6)7/h13-15H,4-12H2,1-3H3;(H,6,7)
InChIKeyAQXFQMNUVXDEES-UHFFFAOYSA-N
XLogP2.32
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155852664) is 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(S(=O)(=O)C3CC3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is AQXFQMNUVXDEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S.C2HF3O2/c1-13(2)18-12-16(10-14(18)11-21-3)6-8-17(9-7-16)22(19,20)15-4-5-15;3-2(4,5)1(6)7/h13-15H,4-12H2,1-3H3;(H,6,7).
What are the key properties of 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 444.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).