butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate

C12H23N3O3 — CID 66713226

IUPACbutyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(C)N)CC1
InChIInChI=1S/C12H23N3O3/c1-3-4-9-18-12(17)15-7-5-14(6-8-15)11(16)10(2)13/h10H,3-9,13H2,1-2H3
InChIKeyLTDFWIBUYFNAED-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.41
Rot. Bonds4

About butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate

butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate (PubChem CID 66713226) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
PubChem CID66713226
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namebutyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C(C)N)CC1
InChIInChI=1S/C12H23N3O3/c1-3-4-9-18-12(17)15-7-5-14(6-8-15)11(16)10(2)13/h10H,3-9,13H2,1-2H3
InChIKeyLTDFWIBUYFNAED-UHFFFAOYSA-N
XLogP0.41
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.41
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 aziridine-1-carboxylate
CID 12641
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009
butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
CID 68599877
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 67764639
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
CID 134037908
butyl 4-[(2S)-2-amino-4-(1-methyltetrazol-5-yl)butanoyl]piperazine-1-carboxylate
CID 68601085
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
butyl (3R)-3-methyl-4-(2-methylbutanoyl)piperazine-1-carboxylate
CID 175748721

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate (CID 66713226) is butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(C)N)CC1.
What is the InChIKey of butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate?
The InChIKey is LTDFWIBUYFNAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-4-9-18-12(17)15-7-5-14(6-8-15)11(16)10(2)13/h10H,3-9,13H2,1-2H3.
What are the key properties of butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate?
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 66713226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).