tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C12H19F3N2O5 — CID 53392410

IUPACtert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C(NC(=O)C(F)(F)F)[C@@H](O)C1
InChIInChI=1S/C12H19F3N2O5/c1-11(2,3)22-10(21)17-4-6(18)8(7(19)5-17)16-9(20)12(13,14)15/h6-8,18-19H,4-5H2,1-3H3,(H,16,20)/t6-,7+,8?
InChIKeyFTNSJPQAQHACNE-DHBOJHSNSA-N
MW328.29 g/mol
LogP0.01
Rot. Bonds1

About tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 53392410) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID53392410
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Nametert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C(NC(=O)C(F)(F)F)[C@@H](O)C1
InChIInChI=1S/C12H19F3N2O5/c1-11(2,3)22-10(21)17-4-6(18)8(7(19)5-17)16-9(20)12(13,14)15/h6-8,18-19H,4-5H2,1-3H3,(H,16,20)/t6-,7+,8?
InChIKeyFTNSJPQAQHACNE-DHBOJHSNSA-N
XLogP0.01
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 5-[(2,2,2-trifluoroacetyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 130936375
tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 131111060
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 53392410) is tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C(NC(=O)C(F)(F)F)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is FTNSJPQAQHACNE-DHBOJHSNSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-11(2,3)22-10(21)17-4-6(18)8(7(19)5-17)16-9(20)12(13,14)15/h6-8,18-19H,4-5H2,1-3H3,(H,16,20)/t6-,7+,8?.
What are the key properties of tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 53392410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).