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

C14H23F4N3O5 — CID 68598168

IUPACbutyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CF)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22FN3O3.C2HF3O2/c1-2-3-8-19-12(18)16-6-4-15(5-7-16)11(17)10(14)9-13;3-2(4,5)1(6)7/h10H,2-9,14H2,1H3;(H,6,7)/t10-;/m0./s1
InChIKeyMCDQOHRCMCGGGV-PPHPATTJSA-N
MW389.35 g/mol
LogP1.00
Rot. Bonds5

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

butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 68598168) has the molecular formula C14H23F4N3O5 and a molecular weight of 389.35 g/mol. Its IUPAC name is butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID68598168
Molecular FormulaC14H23F4N3O5
Molecular Weight389.35 g/mol
Exact Mass389.16
IUPAC Namebutyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CF)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22FN3O3.C2HF3O2/c1-2-3-8-19-12(18)16-6-4-15(5-7-16)11(17)10(14)9-13;3-2(4,5)1(6)7/h10H,2-9,14H2,1H3;(H,6,7)/t10-;/m0./s1
InChIKeyMCDQOHRCMCGGGV-PPHPATTJSA-N
XLogP1.00
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66651433
butyl 4-[(2S)-2-amino-3-(2,2,2-trifluoroacetyl)oxypropanoyl]piperazine-1-carboxylate
CID 66651435
butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66712921
butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66735446
Piperazine-1-carboxylic acid butyl ester trifluoroacetate
CID 66854479
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
Propyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66855426
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 68598168) is butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CF)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MCDQOHRCMCGGGV-PPHPATTJSA-N. The full InChI is InChI=1S/C12H22FN3O3.C2HF3O2/c1-2-3-8-19-12(18)16-6-4-15(5-7-16)11(17)10(14)9-13;3-2(4,5)1(6)7/h10H,2-9,14H2,1H3;(H,6,7)/t10-;/m0./s1.
What are the key properties of butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 389.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2R)-2-amino-3-fluoropropanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68598168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).