bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid

C26H47F3N2O8 — CID 158257496

IUPACbis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CCO.CC(C)(C)OC(=O)N1CCCC[C@H]1CCO.O=C(O)C(F)(F)F
InChIInChI=1S/2C12H23NO3.C2HF3O2/c2*1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14;3-2(4,5)1(6)7/h2*10,14H,4-9H2,1-3H3;(H,6,7)/t2*10-;/m00./s1
InChIKeyUGFGHVZNZXASEL-RCWTXCDDSA-N
MW572.66 g/mol
LogP4.95
Rot. Bonds4

About bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid

bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid (PubChem CID 158257496) has the molecular formula C26H47F3N2O8 and a molecular weight of 572.66 g/mol. Its IUPAC name is bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
PubChem CID158257496
Molecular FormulaC26H47F3N2O8
Molecular Weight572.66 g/mol
Exact Mass572.33
IUPAC Namebis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CCO.CC(C)(C)OC(=O)N1CCCC[C@H]1CCO.O=C(O)C(F)(F)F
InChIInChI=1S/2C12H23NO3.C2HF3O2/c2*1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14;3-2(4,5)1(6)7/h2*10,14H,4-9H2,1-3H3;(H,6,7)/t2*10-;/m00./s1
InChIKeyUGFGHVZNZXASEL-RCWTXCDDSA-N
XLogP4.95
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

bis(tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
CID 158257495
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 160536655
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 177971042
tert-butyl (2S)-4,4-difluoro-2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 177971409
Tert-butyl 2-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate
CID 165704252
cis-1-Boc-4-hydroxy-2-(trifluoromethyl)piperidine
CID 176472250
Ethyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;methyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 53648869
2-Methylpropyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;piperidine-1-carboxylic acid
CID 66594029
tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 159486767
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 159486768
tert-butyl (2R)-2-[2-hydroxy-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propyl]piperidine-1-carboxylate
CID 11015446
1-Boc-4-[2-(2-Hydroxyethyl)piperidin-1-ylmethyl]piperidine
CID 72206684

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
The IUPAC name of bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid (CID 158257496) is bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCCC[C@H]1CCO.CC(C)(C)OC(=O)N1CCCC[C@H]1CCO.O=C(O)C(F)(F)F.
What is the InChIKey of bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
The InChIKey is UGFGHVZNZXASEL-RCWTXCDDSA-N. The full InChI is InChI=1S/2C12H23NO3.C2HF3O2/c2*1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14;3-2(4,5)1(6)7/h2*10,14H,4-9H2,1-3H3;(H,6,7)/t2*10-;/m00./s1.
What are the key properties of bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid has a molecular weight of 572.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158257496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).