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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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).