1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H22F6N2O5S — CID 135251265

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22F6N2O5S/c1-26(33(29,30)14-5-3-2-4-6-14)13-11-17(31-12-13)7-9-27(10-8-17)16(28)32-15(18(20,21)22)19(23,24)25/h2-6,13,15H,7-12H2,1H3/t13-/m1/s1
InChIKeyUBTPQYKKARKUHR-CYBMUJFWSA-N
MW504.45 g/mol
LogP3.56
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251265) has the molecular formula C19H22F6N2O5S and a molecular weight of 504.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251265
Molecular FormulaC19H22F6N2O5S
Molecular Weight504.45 g/mol
Exact Mass504.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22F6N2O5S/c1-26(33(29,30)14-5-3-2-4-6-14)13-11-17(31-12-13)7-9-27(10-8-17)16(28)32-15(18(20,21)22)19(23,24)25/h2-6,13,15H,7-12H2,1H3/t13-/m1/s1
InChIKeyUBTPQYKKARKUHR-CYBMUJFWSA-N
XLogP3.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251265) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN([C@H]1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is UBTPQYKKARKUHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22F6N2O5S/c1-26(33(29,30)14-5-3-2-4-6-14)13-11-17(31-12-13)7-9-27(10-8-17)16(28)32-15(18(20,21)22)19(23,24)25/h2-6,13,15H,7-12H2,1H3/t13-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 504.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).