tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane

C16H31F3N2O3 — CID 144802248

IUPACtert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(CO)(CNCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O3.C2H6/c1-12(2,3)22-11(21)19-6-4-13(10-20,5-7-19)8-18-9-14(15,16)17;1-2/h18,20H,4-10H2,1-3H3;1-2H3
InChIKeyCLWVGYWLULPOHX-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane

tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane (PubChem CID 144802248) has the molecular formula C16H31F3N2O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane
PubChem CID144802248
Molecular FormulaC16H31F3N2O3
Molecular Weight356.43 g/mol
Exact Mass356.23
IUPAC Nametert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(CO)(CNCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O3.C2H6/c1-12(2,3)22-11(21)19-6-4-13(10-20,5-7-19)8-18-9-14(15,16)17;1-2/h18,20H,4-10H2,1-3H3;1-2H3
InChIKeyCLWVGYWLULPOHX-UHFFFAOYSA-N
XLogP3.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(fluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 84803351
Tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate hydrochloride
CID 146082065
Tert-butyl 4-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 53404347
Tert-butyl 4-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
CID 67402386
Tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 71517198
tert-butyl 3-Fluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 73977835
tert-butyl 3,3-Difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 73977845
Tert-butyl 4-(difluoromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 84807594
Tert-butyl-4-(hydroxymethyl)-4-[[(2,2,2-trifluoroethyl)amino]-methyl]piperidine-1-carboxylate
CID 117940844
Tert-butyl 4-(butoxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate
CID 117950770
Tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 156250082
Tert-butyl 3,3-difluoro-4-(hydroxymethyl)-4-propan-2-ylpiperidine-1-carboxylate
CID 170778436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane (CID 144802248) is tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(CO)(CNCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane?
The InChIKey is CLWVGYWLULPOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O3.C2H6/c1-12(2,3)22-11(21)19-6-4-13(10-20,5-7-19)8-18-9-14(15,16)17;1-2/h18,20H,4-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane has a molecular weight of 356.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144802248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).