[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H24F4N2O6S — CID 126502702

IUPAC[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)O[C@@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24F4N2O6S/c1-24(32(28,29)15-4-2-13(20)3-5-15)14-10-18(30-12-14)6-8-25(9-7-18)17(27)31-16(11-26)19(21,22)23/h2-5,14,16,26H,6-12H2,1H3/t14?,16-/m0/s1
InChIKeyRWTVKMALVABOBC-WMCAAGNKSA-N
MW484.47 g/mol
LogP2.13
Rot. Bonds5

About [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502702) has the molecular formula C19H24F4N2O6S and a molecular weight of 484.47 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502702
Molecular FormulaC19H24F4N2O6S
Molecular Weight484.47 g/mol
Exact Mass484.13
IUPAC Name[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)O[C@@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24F4N2O6S/c1-24(32(28,29)15-4-2-13(20)3-5-15)14-10-18(30-12-14)6-8-25(9-7-18)17(27)31-16(11-26)19(21,22)23/h2-5,14,16,26H,6-12H2,1H3/t14?,16-/m0/s1
InChIKeyRWTVKMALVABOBC-WMCAAGNKSA-N
XLogP2.13
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502702) is [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(C1COC2(CCN(C(=O)O[C@@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is RWTVKMALVABOBC-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H24F4N2O6S/c1-24(32(28,29)15-4-2-13(20)3-5-15)14-10-18(30-12-14)6-8-25(9-7-18)17(27)31-16(11-26)19(21,22)23/h2-5,14,16,26H,6-12H2,1H3/t14?,16-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 484.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).