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

C16H28F3N3O5 — CID 66712921

IUPACbutyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3O3.C2HF3O2/c1-4-5-10-20-14(19)17-8-6-16(7-9-17)13(18)12(15)11(2)3;3-2(4,5)1(6)7/h11-12H,4-10,15H2,1-3H3;(H,6,7)/t12-;/m0./s1
InChIKeyMWXZGQXYRBOUJC-YDALLXLXSA-N
MW399.41 g/mol
LogP1.68
Rot. Bonds5

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

butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66712921) has the molecular formula C16H28F3N3O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66712921
Molecular FormulaC16H28F3N3O5
Molecular Weight399.41 g/mol
Exact Mass399.20
IUPAC Namebutyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3O3.C2HF3O2/c1-4-5-10-20-14(19)17-8-6-16(7-9-17)13(18)12(15)11(2)3;3-2(4,5)1(6)7/h11-12H,4-10,15H2,1-3H3;(H,6,7)/t12-;/m0./s1
InChIKeyMWXZGQXYRBOUJC-YDALLXLXSA-N
XLogP1.68
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66712921) is butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)C(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MWXZGQXYRBOUJC-YDALLXLXSA-N. The full InChI is InChI=1S/C14H27N3O3.C2HF3O2/c1-4-5-10-20-14(19)17-8-6-16(7-9-17)13(18)12(15)11(2)3;3-2(4,5)1(6)7/h11-12H,4-10,15H2,1-3H3;(H,6,7)/t12-;/m0./s1.
What are the key properties of butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 399.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66712921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).