tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

C13H21F3N2O4 — CID 175531987

IUPACtert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-6-5-17(8-10(19)21-4)9(7-18)13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyPGVBNLPMEYVWTR-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 175531987) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID175531987
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-6-5-17(8-10(19)21-4)9(7-18)13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyPGVBNLPMEYVWTR-UHFFFAOYSA-N
XLogP1.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Di-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
CID 22458573
(S)-1-tert-butyl 3-methyl 4-acetylpiperazine-1,3-dicarboxylate
CID 118252900
Tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69333223
(2R,5R)-4-Carboxymethyl-5-fluoromethyl-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 70980487
2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70981254
2-[2-(Fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962099
2-[2-(Difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962230
tert-butyl (3R)-3-methyl-5-oxo-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxylate
CID 130451816
tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 130451818
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 151573857
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
2-[2-(4,4-Difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 156692297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 175531987) is tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is COC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is PGVBNLPMEYVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-6-5-17(8-10(19)21-4)9(7-18)13(14,15)16/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175531987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).