tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate

C13H23F2N3O2 — CID 77495850

IUPACtert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC=CN)CC1C(F)F
InChIInChI=1S/C13H23F2N3O2/c1-13(2,3)20-12(19)18-8-7-17(6-4-5-16)9-10(18)11(14)15/h4-5,10-11H,6-9,16H2,1-3H3
InChIKeyVTQZHKJAHQJKGM-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate (PubChem CID 77495850) has the molecular formula C13H23F2N3O2 and a molecular weight of 291.34 g/mol. Its IUPAC name is tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate
PubChem CID77495850
Molecular FormulaC13H23F2N3O2
Molecular Weight291.34 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC=CN)CC1C(F)F
InChIInChI=1S/C13H23F2N3O2/c1-13(2,3)20-12(19)18-8-7-17(6-4-5-16)9-10(18)11(14)15/h4-5,10-11H,6-9,16H2,1-3H3
InChIKeyVTQZHKJAHQJKGM-UHFFFAOYSA-N
XLogP1.65
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(E)-3-(cyanoamino)prop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate
CID 144148551
Tert-butyl 4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321358
tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321772
tert-butyl (3R)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170529537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate (CID 77495850) is tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC=CN)CC1C(F)F.
What is the InChIKey of tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate?
The InChIKey is VTQZHKJAHQJKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O2/c1-13(2,3)20-12(19)18-8-7-17(6-4-5-16)9-10(18)11(14)15/h4-5,10-11H,6-9,16H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate has a molecular weight of 291.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminoprop-2-enyl)-2-(difluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 77495850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).