tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide

C17H28F3N3O4 — CID 142065625

IUPACtert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
SMILESC=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CNCC(F)(F)F
InChIInChI=1S/C14H24N2O3.C3H4F3NO/c1-5-6-7-12(17)15-8-10-16(11-9-15)13(18)19-14(2,3)4;4-3(5,6)1-7-2-8/h5H,1,6-11H2,2-4H3;2H,1H2,(H,7,8)
InChIKeyKHSFWZBYMUCYPK-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide

tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide (PubChem CID 142065625) has the molecular formula C17H28F3N3O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide.

Molecular Properties

Compound Nametert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
PubChem CID142065625
Molecular FormulaC17H28F3N3O4
Molecular Weight395.42 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
SMILESC=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CNCC(F)(F)F
InChIInChI=1S/C14H24N2O3.C3H4F3NO/c1-5-6-7-12(17)15-8-10-16(11-9-15)13(18)19-14(2,3)4;4-3(5,6)1-7-2-8/h5H,1,6-11H2,2-4H3;2H,1H2,(H,7,8)
InChIKeyKHSFWZBYMUCYPK-UHFFFAOYSA-N
XLogP2.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
CID 10804451
tert-butyl 4-[[(2S,4R)-5-oxo-4-prop-2-ynyloxolan-2-yl]methyl]piperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide
CID 142189542
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567446
ethane;1-piperidin-1-ylpent-4-en-1-one
CID 144506821
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
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
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazine-1-carboxylate
CID 78914960
4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
CID 142189505
ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate
CID 140674867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
The IUPAC name of tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide (CID 142065625) is tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide.
What is the SMILES notation for tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
The canonical SMILES for tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide is C=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=CNCC(F)(F)F.
What is the InChIKey of tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
The InChIKey is KHSFWZBYMUCYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3.C3H4F3NO/c1-5-6-7-12(17)15-8-10-16(11-9-15)13(18)19-14(2,3)4;4-3(5,6)1-7-2-8/h5H,1,6-11H2,2-4H3;2H,1H2,(H,7,8).
What are the key properties of tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide?
tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide has a molecular weight of 395.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pent-4-enoylpiperazine-1-carboxylate;N-(2,2,2-trifluoroethyl)formamide is sourced from PubChem (CID 142065625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).