tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate

C12H20F3NO3 — CID 95566444

IUPACtert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@@H](O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyUOFLGLUGVISRSF-DTWKUNHWSA-N
MW283.29 g/mol
LogP2.56
Rot. Bonds1

About tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 95566444) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
PubChem CID95566444
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@@H](O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyUOFLGLUGVISRSF-DTWKUNHWSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(1S)-1-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]ethyl]piperidine-1-carboxylate
CID 124677669
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
2,2,2-trifluoro-1-[(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 95566438
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl (3R)-3-[(1R)-3-hydroxy-1-(methylamino)propyl]piperidine-1-carboxylate
CID 97167731
tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
CID 84727790
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl 3-(2-amino-1-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 57161982
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl 3-[1-(1,1-difluoropropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 107247336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate (CID 95566444) is tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]([C@@H](O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is UOFLGLUGVISRSF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)16-6-4-5-8(7-16)9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 95566444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).