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N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C18H29F3N2O5S — CID 155831847

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CCC[C@]2(CCN(C3CCC3)C2)O1)C1CC1
InChIInChI=1S/C16H28N2O3S.C2HF3O2/c19-22(20,15-6-7-15)17-11-14-5-2-8-16(21-14)9-10-18(12-16)13-3-1-4-13;3-2(4,5)1(6)7/h13-15,17H,1-12H2;(H,6,7)/t14-,16+;/m0./s1
InChIKeyQHLVEYNFHCRXSF-KUARMEPBSA-N
MW442.50 g/mol
LogP2.27
Rot. Bonds5

About N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155831847) has the molecular formula C18H29F3N2O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155831847
Molecular FormulaC18H29F3N2O5S
Molecular Weight442.50 g/mol
Exact Mass442.17
IUPAC NameN-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CCC[C@]2(CCN(C3CCC3)C2)O1)C1CC1
InChIInChI=1S/C16H28N2O3S.C2HF3O2/c19-22(20,15-6-7-15)17-11-14-5-2-8-16(21-14)9-10-18(12-16)13-3-1-4-13;3-2(4,5)1(6)7/h13-15,17H,1-12H2;(H,6,7)/t14-,16+;/m0./s1
InChIKeyQHLVEYNFHCRXSF-KUARMEPBSA-N
XLogP2.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (CID 155831847) is N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC[C@@H]1CCC[C@]2(CCN(C3CCC3)C2)O1)C1CC1.
What is the InChIKey of N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QHLVEYNFHCRXSF-KUARMEPBSA-N. The full InChI is InChI=1S/C16H28N2O3S.C2HF3O2/c19-22(20,15-6-7-15)17-11-14-5-2-8-16(21-14)9-10-18(12-16)13-3-1-4-13;3-2(4,5)1(6)7/h13-15,17H,1-12H2;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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