propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate

C12H20F3N3O3 — CID 66854617

IUPACpropyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-2-7-21-11(20)18-5-3-17(4-6-18)10(19)9(16)8-12(13,14)15/h9H,2-8,16H2,1H3/t9-/m0/s1
InChIKeyLSSGUUIQOQMXRZ-VIFPVBQESA-N
MW311.30 g/mol
LogP0.96
Rot. Bonds4

About propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate

propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate (PubChem CID 66854617) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate
PubChem CID66854617
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Namepropyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-2-7-21-11(20)18-5-3-17(4-6-18)10(19)9(16)8-12(13,14)15/h9H,2-8,16H2,1H3/t9-/m0/s1
InChIKeyLSSGUUIQOQMXRZ-VIFPVBQESA-N
XLogP0.96
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

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
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
4-((S)-2-Amino-4,4-difluoro-butyryl)piperazine-1-carboxylic acid ethyl ester
CID 68600497

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate (CID 66854617) is propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)(F)F)CC1.
What is the InChIKey of propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate?
The InChIKey is LSSGUUIQOQMXRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-2-7-21-11(20)18-5-3-17(4-6-18)10(19)9(16)8-12(13,14)15/h9H,2-8,16H2,1H3/t9-/m0/s1.
What are the key properties of propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate?
propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2S)-2-amino-4,4,4-trifluorobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).