tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate

C14H22F2N2O3 — CID 10804451

IUPACtert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
SMILESC=CCC(F)(F)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22F2N2O3/c1-5-6-14(15,16)11(19)17-7-9-18(10-8-17)12(20)21-13(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyBGCYRFOEFAPLCW-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate

tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate (PubChem CID 10804451) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
PubChem CID10804451
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
SMILESC=CCC(F)(F)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22F2N2O3/c1-5-6-14(15,16)11(19)17-7-9-18(10-8-17)12(20)21-13(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyBGCYRFOEFAPLCW-UHFFFAOYSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425628
tert-butyl (3R)-3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425699
2-methylpent-4-en-2-yl pyrrolidine-1-carboxylate
CID 70108201
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
CID 66696088
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
CID 154554278
tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
CID 142065625
tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
CID 121294490
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate (CID 10804451) is tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate is C=CCC(F)(F)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate?
The InChIKey is BGCYRFOEFAPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-5-6-14(15,16)11(19)17-7-9-18(10-8-17)12(20)21-13(2,3)4/h5H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate is sourced from PubChem (CID 10804451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).