tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C19H27F3N2O2 — CID 10937593

IUPACtert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O2/c1-13-12-23(17(25)26-18(3,4)5)10-11-24(13)14(2)15-6-8-16(9-7-15)19(20,21)22/h6-9,13-14H,10-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyXGURNZRAXQDMFL-KBPBESRZSA-N
MW372.43 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 10937593) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID10937593
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Nametert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O2/c1-13-12-23(17(25)26-18(3,4)5)10-11-24(13)14(2)15-6-8-16(9-7-15)19(20,21)22/h6-9,13-14H,10-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyXGURNZRAXQDMFL-KBPBESRZSA-N
XLogP4.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
Diethyl-[2-(4-methyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 44404567
3-Methyl-1-[4-(4-trifluoromethyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 712559
(5-((4-(tert-Butoxycarbonyl)piperazin-1-yl)methyl)-2-fluorophenyl)boronic acid
CID 42609727
3-[(S)-1-(4-Trifluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 10937593) is tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is XGURNZRAXQDMFL-KBPBESRZSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-13-12-23(17(25)26-18(3,4)5)10-11-24(13)14(2)15-6-8-16(9-7-15)19(20,21)22/h6-9,13-14H,10-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 10937593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).