tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate

C15H25F3N2O3 — CID 99839717

IUPACtert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN2C[C@H](O)C(F)(F)F
InChIInChI=1S/C15H25F3N2O3/c1-13(2,3)23-12(22)19-7-4-14(5-8-19)6-9-20(14)10-11(21)15(16,17)18/h11,21H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyYSYQYWFMHWWDAF-NSHDSACASA-N
MW338.37 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 99839717) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID99839717
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN2C[C@H](O)C(F)(F)F
InChIInChI=1S/C15H25F3N2O3/c1-13(2,3)23-12(22)19-7-4-14(5-8-19)6-9-20(14)10-11(21)15(16,17)18/h11,21H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyYSYQYWFMHWWDAF-NSHDSACASA-N
XLogP2.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate (CID 99839717) is tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN2C[C@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YSYQYWFMHWWDAF-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-13(2,3)23-12(22)19-7-4-14(5-8-19)6-9-20(14)10-11(21)15(16,17)18/h11,21H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 99839717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).