ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate

C11H19F2N3O3 — CID 68600499

IUPACethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(N)CC(F)F)CC1
InChIInChI=1S/C11H19F2N3O3/c1-2-19-11(18)16-5-3-15(4-6-16)10(17)8(14)7-9(12)13/h8-9H,2-7,14H2,1H3
InChIKeyJJBQQLHASTYGFB-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.27
Rot. Bonds4

About ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate

ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate (PubChem CID 68600499) has the molecular formula C11H19F2N3O3 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate
PubChem CID68600499
Molecular FormulaC11H19F2N3O3
Molecular Weight279.29 g/mol
Exact Mass279.14
IUPAC Nameethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(N)CC(F)F)CC1
InChIInChI=1S/C11H19F2N3O3/c1-2-19-11(18)16-5-3-15(4-6-16)10(17)8(14)7-9(12)13/h8-9H,2-7,14H2,1H3
InChIKeyJJBQQLHASTYGFB-UHFFFAOYSA-N
XLogP0.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate (CID 68600499) is ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(N)CC(F)F)CC1.
What is the InChIKey of ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate?
The InChIKey is JJBQQLHASTYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O3/c1-2-19-11(18)16-5-3-15(4-6-16)10(17)8(14)7-9(12)13/h8-9H,2-7,14H2,1H3.
What are the key properties of ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate?
ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 68600499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).