[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C21H29F3N2O6S — CID 126502896

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)N([C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29F3N2O6S/c1-15(2)26(33(29,30)17-6-4-3-5-7-17)16-12-20(31-14-16)8-10-25(11-9-20)19(28)32-18(13-27)21(22,23)24/h3-7,15-16,18,27H,8-14H2,1-2H3/t16-,18-/m1/s1
InChIKeyFNERRHFFFPJRAG-SJLPKXTDSA-N
MW494.53 g/mol
LogP2.77
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502896) has the molecular formula C21H29F3N2O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502896
Molecular FormulaC21H29F3N2O6S
Molecular Weight494.53 g/mol
Exact Mass494.17
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)N([C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29F3N2O6S/c1-15(2)26(33(29,30)17-6-4-3-5-7-17)16-12-20(31-14-16)8-10-25(11-9-20)19(28)32-18(13-27)21(22,23)24/h3-7,15-16,18,27H,8-14H2,1-2H3/t16-,18-/m1/s1
InChIKeyFNERRHFFFPJRAG-SJLPKXTDSA-N
XLogP2.77
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502896) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)N([C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is FNERRHFFFPJRAG-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H29F3N2O6S/c1-15(2)26(33(29,30)17-6-4-3-5-7-17)16-12-20(31-14-16)8-10-25(11-9-20)19(28)32-18(13-27)21(22,23)24/h3-7,15-16,18,27H,8-14H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 2.77, 6 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] (3R)-3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).