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

C15H27F3N2O3 — CID 125421913

IUPACtert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(CCCO)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H27F3N2O3/c1-14(2,3)23-13(22)19-10-11-6-4-7-20(8-5-9-21)12(11)15(16,17)18/h11-12,21H,4-10H2,1-3H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyKJBXOINDJCMQMV-RYUDHWBXSA-N
MW340.39 g/mol
LogP2.54
Rot. Bonds5

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

tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate (PubChem CID 125421913) has the molecular formula C15H27F3N2O3 and a molecular weight of 340.39 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
PubChem CID125421913
Molecular FormulaC15H27F3N2O3
Molecular Weight340.39 g/mol
Exact Mass340.20
IUPAC Nametert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(CCCO)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H27F3N2O3/c1-14(2,3)23-13(22)19-10-11-6-4-7-20(8-5-9-21)12(11)15(16,17)18/h11-12,21H,4-10H2,1-3H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyKJBXOINDJCMQMV-RYUDHWBXSA-N
XLogP2.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.54
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-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate (CID 125421913) is tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(CCCO)[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is KJBXOINDJCMQMV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H27F3N2O3/c1-14(2,3)23-13(22)19-10-11-6-4-7-20(8-5-9-21)12(11)15(16,17)18/h11-12,21H,4-10H2,1-3H3,(H,19,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(2S,3S)-1-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 340.39 g/mol, XLogP of 2.54, 5 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-(3-hydroxypropyl)-2-(trifluoromethyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 125421913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).