tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate

C13H24F2N2O3 — CID 66696088

IUPACtert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
SMILESCOCC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(18)17-7-5-16(6-8-17)9-13(14,15)10-19-4/h5-10H2,1-4H3
InChIKeyDWTZMJJZNQSYIE-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.82
Rot. Bonds4

About tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate

tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate (PubChem CID 66696088) has the molecular formula C13H24F2N2O3 and a molecular weight of 294.34 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
PubChem CID66696088
Molecular FormulaC13H24F2N2O3
Molecular Weight294.34 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
SMILESCOCC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(18)17-7-5-16(6-8-17)9-13(14,15)10-19-4/h5-10H2,1-4H3
InChIKeyDWTZMJJZNQSYIE-UHFFFAOYSA-N
XLogP1.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
CID 121294490
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2-hydroxy-2-methylbutyl)piperazine-1-carboxylate
CID 114518427
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 139211169
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 132771137
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
CID 57420345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate (CID 66696088) is tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate is COCC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate?
The InChIKey is DWTZMJJZNQSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(18)17-7-5-16(6-8-17)9-13(14,15)10-19-4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate is sourced from PubChem (CID 66696088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).