tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate

C14H25F3N2O3 — CID 125421891

IUPACtert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(CCO)[C@@H]1C(F)(F)F
InChIInChI=1S/C14H25F3N2O3/c1-13(2,3)22-12(21)18-9-10-5-4-6-19(7-8-20)11(10)14(15,16)17/h10-11,20H,4-9H2,1-3H3,(H,18,21)/t10-,11-/m0/s1
InChIKeyBVQXPUSEMCSWAS-QWRGUYRKSA-N
MW326.36 g/mol
LogP2.15
Rot. Bonds4

About tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate (PubChem CID 125421891) has the molecular formula C14H25F3N2O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
PubChem CID125421891
Molecular FormulaC14H25F3N2O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(CCO)[C@@H]1C(F)(F)F
InChIInChI=1S/C14H25F3N2O3/c1-13(2,3)22-12(21)18-9-10-5-4-6-19(7-8-20)11(10)14(15,16)17/h10-11,20H,4-9H2,1-3H3,(H,18,21)/t10-,11-/m0/s1
InChIKeyBVQXPUSEMCSWAS-QWRGUYRKSA-N
XLogP2.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Trifluoromethyl-piperidin-4-YL)-carbamic acid tert-butyl ester
CID 53414531
tert-butyl N-(2-hydroxyethyl)-N-(piperidin-4-yl)carbamate
CID 125451291
Tert-butyl 4-(2-amino-3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 49761156
rac-tert-butyl N-(((2R,3R)-2-(trifluoromethyl)piperidin-3-yl)methyl)carbamate
CID 122163409
Tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 129320026
tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125421913
(S)-tert-butyl 1-hydroxy-3-(4-(trifluoromethyl)piperidin-1-yl)propan-2-ylcarbamate
CID 58488328
tert-butyl N-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
CID 60200122
tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67145347
tert-butyl N-[1-hydroxy-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67145473
tert-Butyl [3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]carbamate
CID 69090813
tert-butyl N-[[2-(fluoromethyl)-1-methylpiperidin-4-yl]methyl]carbamate
CID 86596524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate (CID 125421891) is tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(CCO)[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is BVQXPUSEMCSWAS-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25F3N2O3/c1-13(2,3)22-12(21)18-9-10-5-4-6-19(7-8-20)11(10)14(15,16)17/h10-11,20H,4-9H2,1-3H3,(H,18,21)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 326.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S)-1-(2-hydroxyethyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 125421891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).