butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate

C14H27N3O3 — CID 66735447

IUPACbutyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@](C)(N)CC)CC1
InChIInChI=1S/C14H27N3O3/c1-4-6-11-20-13(19)17-9-7-16(8-10-17)12(18)14(3,15)5-2/h4-11,15H2,1-3H3/t14-/m0/s1
InChIKeyNLLNZWGPWICCCP-AWEZNQCLSA-N
MW285.39 g/mol
LogP1.19
Rot. Bonds5

About butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 66735447) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate
PubChem CID66735447
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Namebutyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@](C)(N)CC)CC1
InChIInChI=1S/C14H27N3O3/c1-4-6-11-20-13(19)17-9-7-16(8-10-17)12(18)14(3,15)5-2/h4-11,15H2,1-3H3/t14-/m0/s1
InChIKeyNLLNZWGPWICCCP-AWEZNQCLSA-N
XLogP1.19
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-methylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate (CID 66735447) is butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@](C)(N)CC)CC1.
What is the InChIKey of butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate?
The InChIKey is NLLNZWGPWICCCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-6-11-20-13(19)17-9-7-16(8-10-17)12(18)14(3,15)5-2/h4-11,15H2,1-3H3/t14-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-amino-2-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66735447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).