[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H24F4N2O6S — CID 126502838

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)cc1F
InChIInChI=1S/C19H24F4N2O6S/c1-13-2-3-14(10-15(13)20)32(28,29)25-8-9-30-18(12-25)4-6-24(7-5-18)17(27)31-16(11-26)19(21,22)23/h2-3,10,16,26H,4-9,11-12H2,1H3/t16-/m1/s1
InChIKeyPOFUSRQAARVFIF-MRXNPFEDSA-N
MW484.47 g/mol
LogP2.05
Rot. Bonds4

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502838) has the molecular formula C19H24F4N2O6S and a molecular weight of 484.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502838
Molecular FormulaC19H24F4N2O6S
Molecular Weight484.47 g/mol
Exact Mass484.13
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)cc1F
InChIInChI=1S/C19H24F4N2O6S/c1-13-2-3-14(10-15(13)20)32(28,29)25-8-9-30-18(12-25)4-6-24(7-5-18)17(27)31-16(11-26)19(21,22)23/h2-3,10,16,26H,4-9,11-12H2,1H3/t16-/m1/s1
InChIKeyPOFUSRQAARVFIF-MRXNPFEDSA-N
XLogP2.05
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 155092073
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502765
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502728
[(2R)-3-dimethoxyphosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502855
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506496
[3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126527338
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506283
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506307
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502756
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
CID 126505715
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 149345704
1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
CID 172991077

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502838) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is Cc1ccc(S(=O)(=O)N2CCOC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)cc1F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is POFUSRQAARVFIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F4N2O6S/c1-13-2-3-14(10-15(13)20)32(28,29)25-8-9-30-18(12-25)4-6-24(7-5-18)17(27)31-16(11-26)19(21,22)23/h2-3,10,16,26H,4-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 484.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).