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

C14H21F2N3O2 — CID 58180913

IUPACtert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C/C#N)CC1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)19-9-8-18(7-5-4-6-17)10-11(19)12(15)16/h4-5,11-12H,7-10H2,1-3H3/b5-4+
InChIKeyCOWNYYUOOGKLJM-SNAWJCMRSA-N
MW301.34 g/mol
LogP2.25
Rot. Bonds3

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

tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate (PubChem CID 58180913) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate
PubChem CID58180913
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nametert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C/C#N)CC1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)19-9-8-18(7-5-4-6-17)10-11(19)12(15)16/h4-5,11-12H,7-10H2,1-3H3/b5-4+
InChIKeyCOWNYYUOOGKLJM-SNAWJCMRSA-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-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate (CID 58180913) is tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C/C=C/C#N)CC1C(F)F.
What is the InChIKey of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate?
The InChIKey is COWNYYUOOGKLJM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)19-9-8-18(7-5-4-6-17)10-11(19)12(15)16/h4-5,11-12H,7-10H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-2-(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-[(E)-3-cyanoprop-2-enyl]-2-(difluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58180913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).