tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate

C24H46F2N4O6 — CID 159501025

IUPACtert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H](O)CF)CC1.CC(C)(C)OC(=O)N1CCN(C[C@H](O)CF)CC1
InChIInChI=1S/2C12H23FN2O3/c2*1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h2*10,16H,4-9H2,1-3H3/t2*10-/m10/s1
InChIKeyLZJTUSOZCWAMAM-FTYBWHBYSA-N
MW524.65 g/mol
LogP1.74
Rot. Bonds6

About tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 159501025) has the molecular formula C24H46F2N4O6 and a molecular weight of 524.65 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID159501025
Molecular FormulaC24H46F2N4O6
Molecular Weight524.65 g/mol
Exact Mass524.34
IUPAC Nametert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H](O)CF)CC1.CC(C)(C)OC(=O)N1CCN(C[C@H](O)CF)CC1
InChIInChI=1S/2C12H23FN2O3/c2*1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h2*10,16H,4-9H2,1-3H3/t2*10-/m10/s1
InChIKeyLZJTUSOZCWAMAM-FTYBWHBYSA-N
XLogP1.74
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(3-fluoro-2-hydroxypropyl)piperazine-1-carboxylate
CID 57029399
tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 58080176
tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 58080207
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 158926729
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159549927
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;piperazine-1,4-dicarboxylic acid
CID 175346228
tert-Butyl 4-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboxylate
CID 71304687
tert-butyl 4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 97114228
tert-butyl 4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carboxylate
CID 97114229
Tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 67377246
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (2S,6R)-2,6-dimethylmorpholine-4-carboxylate
CID 68908042
Tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate;tert-butyl 4-(2-methylbutan-2-yl)piperazine-1-carboxylate
CID 157525484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate (CID 159501025) is tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H](O)CF)CC1.CC(C)(C)OC(=O)N1CCN(C[C@H](O)CF)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is LZJTUSOZCWAMAM-FTYBWHBYSA-N. The full InChI is InChI=1S/2C12H23FN2O3/c2*1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h2*10,16H,4-9H2,1-3H3/t2*10-/m10/s1.
What are the key properties of tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 524.65 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-3-fluoro-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 159501025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).