butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C14H24F3N3O6 — CID 66651433

IUPACbutyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CO)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O4.C2HF3O2/c1-2-3-8-19-12(18)15-6-4-14(5-7-15)11(17)10(13)9-16;3-2(4,5)1(6)7/h10,16H,2-9,13H2,1H3;(H,6,7)/t10-;/m0./s1
InChIKeyGROUXWLONUDVBJ-PPHPATTJSA-N
MW387.36 g/mol
LogP0.02
Rot. Bonds5

About butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66651433) has the molecular formula C14H24F3N3O6 and a molecular weight of 387.36 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66651433
Molecular FormulaC14H24F3N3O6
Molecular Weight387.36 g/mol
Exact Mass387.16
IUPAC Namebutyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CO)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O4.C2HF3O2/c1-2-3-8-19-12(18)15-6-4-14(5-7-15)11(17)10(13)9-16;3-2(4,5)1(6)7/h10,16H,2-9,13H2,1H3;(H,6,7)/t10-;/m0./s1
InChIKeyGROUXWLONUDVBJ-PPHPATTJSA-N
XLogP0.02
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 50.02
H-Bond Donors ≤ 53
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-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate
CID 66651435
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-hydroxy-1-piperidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 69908143
3-Methoxy-1-piperazin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 172706703
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 62316531
Ethyl 2-[(morpholin-3-yl)formamido]acetate; trifluoroacetic acid
CID 71758408
2-[[3-(Ethylcarbamoyl)morpholin-4-yl]methyl]-3,3,3-trifluoropropanoic acid
CID 83099788
3,3,3-Trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid
CID 83101731
3,3,3-Trifluoro-2-[[3-(propylcarbamoyl)morpholin-4-yl]methyl]propanoic acid
CID 83102183
2-[4-[3-(2,2-Difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 103205937
1-[3-(2,2-Difluoroethoxy)propanoyl]piperazine-2-carboxylic acid
CID 103209529

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66651433) is butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CO)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GROUXWLONUDVBJ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H23N3O4.C2HF3O2/c1-2-3-8-19-12(18)15-6-4-14(5-7-15)11(17)10(13)9-16;3-2(4,5)1(6)7/h10,16H,2-9,13H2,1H3;(H,6,7)/t10-;/m0./s1.
What are the key properties of butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 387.36 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66651433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).