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

C13H25N3O3 — CID 66713008

IUPACbutyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC)CC1
InChIInChI=1S/C13H25N3O3/c1-3-5-10-19-13(18)16-8-6-15(7-9-16)12(17)11(14)4-2/h11H,3-10,14H2,1-2H3/t11-/m0/s1
InChIKeyKANWUEPFTWJYHT-NSHDSACASA-N
MW271.36 g/mol
LogP0.80
Rot. Bonds5

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

butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate (PubChem CID 66713008) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
PubChem CID66713008
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Namebutyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC)CC1
InChIInChI=1S/C13H25N3O3/c1-3-5-10-19-13(18)16-8-6-15(7-9-16)12(17)11(14)4-2/h11H,3-10,14H2,1-2H3/t11-/m0/s1
InChIKeyKANWUEPFTWJYHT-NSHDSACASA-N
XLogP0.80
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.80
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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Related Compounds

butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
CID 68599877
butyl aziridine-1-carboxylate
CID 12641
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
butyl 4-[(2S)-2-amino-4-(1-methyltetrazol-5-yl)butanoyl]piperazine-1-carboxylate
CID 68601085
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 67764639
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
CID 11615958
methyl 4-[(2S)-2-aminopentanoyl]piperazine-1-carboxylate
CID 93469912
ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate (CID 66713008) is butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC)CC1.
What is the InChIKey of butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate?
The InChIKey is KANWUEPFTWJYHT-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-5-10-19-13(18)16-8-6-15(7-9-16)12(17)11(14)4-2/h11H,3-10,14H2,1-2H3/t11-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 0.80, 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-aminobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66713008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).