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

C14H21F2N3O2 — CID 67054990

IUPACtert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC=CC#N)C(C(F)F)C1
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)19-9-8-18(7-5-4-6-17)11(10-19)12(15)16/h4-5,11-12H,7-10H2,1-3H3
InChIKeyIEZPBKHXQJMEPR-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.25
Rot. Bonds3

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

tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate (PubChem CID 67054990) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate
PubChem CID67054990
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nametert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC=CC#N)C(C(F)F)C1
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)19-9-8-18(7-5-4-6-17)11(10-19)12(15)16/h4-5,11-12H,7-10H2,1-3H3
InChIKeyIEZPBKHXQJMEPR-UHFFFAOYSA-N
XLogP2.25
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate (CID 67054990) is tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC=CC#N)C(C(F)F)C1.
What is the InChIKey of tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate?
The InChIKey is IEZPBKHXQJMEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)19-9-8-18(7-5-4-6-17)11(10-19)12(15)16/h4-5,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyanoprop-2-enyl)-3-(difluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67054990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).