(5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C15H17F3N2O4S — CID 95709705

IUPAC(5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@]2(CCCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC2)OC1=O
InChIInChI=1S/C15H17F3N2O4S/c1-19-9-15(24-14(19)21)3-2-5-20(6-4-15)25(22,23)13-8-11(17)10(16)7-12(13)18/h7-8H,2-6,9H2,1H3/t15-/m1/s1
InChIKeyMNYKNMRFLJOJHZ-OAHLLOKOSA-N
MW378.37 g/mol
LogP2.10
Rot. Bonds2

About (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95709705) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95709705
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name(5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@]2(CCCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC2)OC1=O
InChIInChI=1S/C15H17F3N2O4S/c1-19-9-15(24-14(19)21)3-2-5-20(6-4-15)25(22,23)13-8-11(17)10(16)7-12(13)18/h7-8H,2-6,9H2,1H3/t15-/m1/s1
InChIKeyMNYKNMRFLJOJHZ-OAHLLOKOSA-N
XLogP2.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95709705) is (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1C[C@]2(CCCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC2)OC1=O.
What is the InChIKey of (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is MNYKNMRFLJOJHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-19-9-15(24-14(19)21)3-2-5-20(6-4-15)25(22,23)13-8-11(17)10(16)7-12(13)18/h7-8H,2-6,9H2,1H3/t15-/m1/s1.
What are the key properties of (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 378.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-9-(2,4,5-trifluorophenyl)sulfonyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95709705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).