1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate

C12H14F6N2O3 — CID 167068826

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate
SMILESNC(=O)[C@H]1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C12H14F6N2O3/c13-11(14,15)8(12(16,17)18)23-9(22)20-3-1-10(2-4-20)5-6(10)7(19)21/h6,8H,1-5H2,(H2,19,21)/t6-/m1/s1
InChIKeyXUCNBLWINMHWJS-ZCFIWIBFSA-N
MW348.24 g/mol
LogP2.20
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 167068826) has the molecular formula C12H14F6N2O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID167068826
Molecular FormulaC12H14F6N2O3
Molecular Weight348.24 g/mol
Exact Mass348.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate
SMILESNC(=O)[C@H]1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C12H14F6N2O3/c13-11(14,15)8(12(16,17)18)23-9(22)20-3-1-10(2-4-20)5-6(10)7(19)21/h6,8H,1-5H2,(H2,19,21)/t6-/m1/s1
InChIKeyXUCNBLWINMHWJS-ZCFIWIBFSA-N
XLogP2.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate (CID 167068826) is 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate is NC(=O)[C@H]1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XUCNBLWINMHWJS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H14F6N2O3/c13-11(14,15)8(12(16,17)18)23-9(22)20-3-1-10(2-4-20)5-6(10)7(19)21/h6,8H,1-5H2,(H2,19,21)/t6-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 348.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-carbamoyl-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 167068826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).