butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate

C14H22F3N3O5 — CID 66651435

IUPACbutyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O5/c1-2-3-8-24-13(23)20-6-4-19(5-7-20)11(21)10(18)9-25-12(22)14(15,16)17/h10H,2-9,18H2,1H3/t10-/m0/s1
InChIKeyWBIAAZFHFXIJKW-JTQLQIEISA-N
MW369.34 g/mol
LogP0.50
Rot. Bonds6

About butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate (PubChem CID 66651435) has the molecular formula C14H22F3N3O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate
PubChem CID66651435
Molecular FormulaC14H22F3N3O5
Molecular Weight369.34 g/mol
Exact Mass369.15
IUPAC Namebutyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O5/c1-2-3-8-24-13(23)20-6-4-19(5-7-20)11(21)10(18)9-25-12(22)14(15,16)17/h10H,2-9,18H2,1H3/t10-/m0/s1
InChIKeyWBIAAZFHFXIJKW-JTQLQIEISA-N
XLogP0.50
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66651433
(3S)-N,N-dimethylmorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67429832
ethyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 68598102
butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 68598168
[(2S)-2-amino-3-oxo-3-piperidin-1-ylpropyl] 2,2,2-trifluoroacetate
CID 69908144
butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
CID 90121113
[1-(3-Methoxypropanoyl)piperazin-2-yl] 2,2,2-trifluoroacetate
CID 145440273
N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 65517634
N-propan-2-yl-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 65518029
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]morpholine-3-carboxamide
CID 65518438
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 65518833
N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 65519242

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate (CID 66651435) is butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)COC(=O)C(F)(F)F)CC1.
What is the InChIKey of butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate?
The InChIKey is WBIAAZFHFXIJKW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F3N3O5/c1-2-3-8-24-13(23)20-6-4-19(5-7-20)11(21)10(18)9-25-12(22)14(15,16)17/h10H,2-9,18H2,1H3/t10-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).