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

C11H19F2N3O3 — CID 68600497

IUPACethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](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/t8-/m0/s1
InChIKeyJJBQQLHASTYGFB-QMMMGPOBSA-N
MW279.29 g/mol
LogP0.27
Rot. Bonds4

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

ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate (PubChem CID 68600497) has the molecular formula C11H19F2N3O3 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate
PubChem CID68600497
Molecular FormulaC11H19F2N3O3
Molecular Weight279.29 g/mol
Exact Mass279.14
IUPAC Nameethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](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/t8-/m0/s1
InChIKeyJJBQQLHASTYGFB-QMMMGPOBSA-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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Related Compounds

butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66712921
4-(2-Amino-3-fluoro-butyryl)-piperazine-1-carboxylic acid propyl ester
CID 66854572
4-((S)-2-Amino-4,4,4-trifluoro-butyryl)-piperazine-1-carboxylic acid propyl ester
CID 66854617
Propyl 4-(2-amino-4,4,4-trifluorobutanoyl)piperazine-1-carboxylate
CID 66854618
4-((R)-2-Amino-3-fluoro-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 66855318
Ethyl 4-(2-amino-3-fluoropropanoyl)piperazine-1-carboxylate
CID 66855319
4-((S)-2-Amino-4,4-difluoro-butyryl)piperazine-1-carboxylic acid butyl ester
CID 68598101
ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 68598102
Butyl 4-(2-amino-4,4-difluorobutanoyl)piperazine-1-carboxylate
CID 68598104
butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 68598168
4-((R)-2-Amino-3-fluoro-propionyl)piperazine-1-carboxylic acid butyl ester
CID 68598169
4-(2-Amino-acetyl)-piperazine-1-carboxylic acid 3,3,3-trifluoro-propyl ester
CID 68599400

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate (CID 68600497) is ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)F)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
The InChIKey is JJBQQLHASTYGFB-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-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-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).