8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C14H23F3N2O3S — CID 162544139

IUPAC8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESC=CC(C)([C@H](C)S(=O)(=O)N1CCC2(CC1)NCCO2)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3S/c1-4-12(3,14(15,16)17)11(2)23(20,21)19-8-5-13(6-9-19)18-7-10-22-13/h4,11,18H,1,5-10H2,2-3H3/t11-,12?/m0/s1
InChIKeyCNGNZZUJZBSCGE-PXYINDEMSA-N
MW356.41 g/mol
LogP1.87
Rot. Bonds4

About 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 162544139) has the molecular formula C14H23F3N2O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID162544139
Molecular FormulaC14H23F3N2O3S
Molecular Weight356.41 g/mol
Exact Mass356.14
IUPAC Name8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESC=CC(C)([C@H](C)S(=O)(=O)N1CCC2(CC1)NCCO2)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3S/c1-4-12(3,14(15,16)17)11(2)23(20,21)19-8-5-13(6-9-19)18-7-10-22-13/h4,11,18H,1,5-10H2,2-3H3/t11-,12?/m0/s1
InChIKeyCNGNZZUJZBSCGE-PXYINDEMSA-N
XLogP1.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 162544139) is 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is C=CC(C)([C@H](C)S(=O)(=O)N1CCC2(CC1)NCCO2)C(F)(F)F.
What is the InChIKey of 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is CNGNZZUJZBSCGE-PXYINDEMSA-N. The full InChI is InChI=1S/C14H23F3N2O3S/c1-4-12(3,14(15,16)17)11(2)23(20,21)19-8-5-13(6-9-19)18-7-10-22-13/h4,11,18H,1,5-10H2,2-3H3/t11-,12?/m0/s1.
What are the key properties of 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 356.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-3-methyl-3-(trifluoromethyl)pent-4-en-2-yl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 162544139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).