tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate

C14H25F3N2O3 — CID 124861141

IUPACtert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C[C@H](O)CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25F3N2O3/c1-10-8-18(9-11(20)7-14(15,16)17)5-6-19(10)12(21)22-13(2,3)4/h10-11,20H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyGFZVOUANMSPHAY-WDEREUQCSA-N
MW326.36 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate (PubChem CID 124861141) has the molecular formula C14H25F3N2O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
PubChem CID124861141
Molecular FormulaC14H25F3N2O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C[C@H](O)CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25F3N2O3/c1-10-8-18(9-11(20)7-14(15,16)17)5-6-19(10)12(21)22-13(2,3)4/h10-11,20H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyGFZVOUANMSPHAY-WDEREUQCSA-N
XLogP2.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride
CID 175810536
tert-butyl (2S)-4-[(2R)-2-hydroxybutyl]-2-(hydroxymethyl)piperazine-1-carboxylate
CID 126653266
tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149853
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149770
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
tert-butyl (2R)-2-methyl-4-[(3-methylsulfanylpyrazin-2-yl)methyl]piperazine-1-carboxylate
CID 97168480
tert-butyl (2R)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124621241
tert-butyl (2S)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124734212
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate (CID 124861141) is tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate is C[C@H]1CN(C[C@H](O)CC(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate?
The InChIKey is GFZVOUANMSPHAY-WDEREUQCSA-N. The full InChI is InChI=1S/C14H25F3N2O3/c1-10-8-18(9-11(20)7-14(15,16)17)5-6-19(10)12(21)22-13(2,3)4/h10-11,20H,5-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]piperazine-1-carboxylate is sourced from PubChem (CID 124861141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).