tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate

C12H21F3N2O2 — CID 124634256

IUPACtert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCNC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-8-4-5-16-7-9(8)12(13,14)15/h8-9,16H,4-7H2,1-3H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyDSVLUHRWMIGJHS-BDAKNGLRSA-N
MW282.31 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate (PubChem CID 124634256) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
PubChem CID124634256
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nametert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCNC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-8-4-5-16-7-9(8)12(13,14)15/h8-9,16H,4-7H2,1-3H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyDSVLUHRWMIGJHS-BDAKNGLRSA-N
XLogP2.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
tert-butyl N-[[(1R,2S)-2-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 155904648
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[(4-cyclopentylpiperidin-3-yl)methyl]carbamate
CID 84812476
tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
CID 84813195
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
tert-butyl N-[[(2R,3S)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 154442495
tert-butyl N-[[2-(4-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 84815325
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
CID 130800949
tert-butyl N-[(4-propylpyrrolidin-3-yl)methyl]carbamate
CID 84801698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate (CID 124634256) is tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCNC[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is DSVLUHRWMIGJHS-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-8-4-5-16-7-9(8)12(13,14)15/h8-9,16H,4-7H2,1-3H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 282.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 124634256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).