tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid

C21H39F3N2O6 — CID 160536655

IUPACtert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CCO.O=C(O)C(F)(F)F.OCC[C@@H]1CCCCN1
InChIInChI=1S/C12H23NO3.C7H15NO.C2HF3O2/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14;9-6-4-7-3-1-2-5-8-7;3-2(4,5)1(6)7/h10,14H,4-9H2,1-3H3;7-9H,1-6H2;(H,6,7)/t10-;7-;/m00./s1
InChIKeyANMNQEXPXUVGBL-XMROWGERSA-N
MW472.55 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 160536655) has the molecular formula C21H39F3N2O6 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID160536655
Molecular FormulaC21H39F3N2O6
Molecular Weight472.55 g/mol
Exact Mass472.28
IUPAC Nametert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CCO.O=C(O)C(F)(F)F.OCC[C@@H]1CCCCN1
InChIInChI=1S/C12H23NO3.C7H15NO.C2HF3O2/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14;9-6-4-7-3-1-2-5-8-7;3-2(4,5)1(6)7/h10,14H,4-9H2,1-3H3;7-9H,1-6H2;(H,6,7)/t10-;7-;/m00./s1
InChIKeyANMNQEXPXUVGBL-XMROWGERSA-N
XLogP3.30
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

bis(tert-butyl (2R)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
CID 158257495
bis(tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
CID 158257496
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
CID 160887590
Tert-butyl 2-(3-hydroxypropyl)piperidine-1-carboxylate;3-piperidin-2-ylpropan-1-ol
CID 158014908
Tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;piperidin-2-ylmethanol
CID 158839226
Tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-2-ylethanol
CID 160536656
Tert-butyl 2-(2-hydroxyethyl)-4-(oxan-4-ylamino)piperidine-1-carboxylate
CID 176905742
Tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 146133508

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid (CID 160536655) is tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCCC[C@H]1CCO.O=C(O)C(F)(F)F.OCC[C@@H]1CCCCN1.
What is the InChIKey of tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is ANMNQEXPXUVGBL-XMROWGERSA-N. The full InChI is InChI=1S/C12H23NO3.C7H15NO.C2HF3O2/c1-12(2,3)16-11(15)13-8-5-4-6-10(13)7-9-14;9-6-4-7-3-1-2-5-8-7;3-2(4,5)1(6)7/h10,14H,4-9H2,1-3H3;7-9H,1-6H2;(H,6,7)/t10-;7-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 472.55 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;2-[(2S)-piperidin-2-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160536655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).